Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385927/Gau-1144510.inp" -scrdir="/scratch/webmo-1704971/385927/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1144511. 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 17-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C4H8 2-methylpropene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.309 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 D1 90. D2 -150. D3 -30. D4 180. D5 0. D6 180. D7 -90. D8 30. D9 150. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.09 estimate D2E/DX2 ! ! R11 R(7,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,9) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -90.0 estimate D2E/DX2 ! ! D2 D(10,1,2,7) 90.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 30.0 estimate D2E/DX2 ! ! D4 D(11,1,2,7) -150.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 150.0 estimate D2E/DX2 ! ! D6 D(12,1,2,7) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 90.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -150.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) -30.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -90.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 30.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) 150.0 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,7,9) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,7,9) 0.0 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= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.648335 1.027662 2.491667 5 1 0 1.203344 -0.513831 3.262413 6 1 0 2.093326 -0.513831 1.720920 7 6 0 -1.133627 0.000000 2.194500 8 1 0 -2.077595 0.000000 1.649500 9 1 0 -1.133627 0.000000 3.284500 10 1 0 0.000000 1.027662 -0.363333 11 1 0 0.889981 -0.513831 -0.363333 12 1 0 -0.889981 -0.513831 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.159351 2.163046 1.090000 0.000000 5 H 3.515025 2.163046 1.090000 1.779963 0.000000 6 H 2.758188 2.163046 1.090000 1.779963 1.779963 7 C 2.470008 1.309000 2.470008 2.980555 2.620286 8 H 2.652782 2.080479 3.474630 3.955741 3.691893 9 H 3.474630 2.080479 2.652782 3.069851 2.392895 10 H 1.090000 2.163046 3.159351 3.296670 4.119499 11 H 1.090000 2.163046 2.758188 3.332015 3.639263 12 H 1.090000 2.163046 3.515025 4.119499 4.186651 6 7 8 9 10 6 H 0.000000 7 C 3.301746 0.000000 8 H 4.203059 1.090000 0.000000 9 H 3.622434 1.090000 1.887935 0.000000 10 H 3.332015 2.980555 3.069851 3.955741 0.000000 11 H 2.406689 3.301746 3.622434 4.203059 1.779963 12 H 3.639263 2.620286 2.392895 3.691893 1.779963 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C4H8 Framework group CS[SG(C2),X(C2H8)] Deg. of freedom 16 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 -0.000000 -0.664125 1.333679 2 6 0 0.000000 0.105875 0.000000 3 6 0 -0.000000 -0.664125 -1.333679 4 1 0 -1.027662 -0.845792 -1.648335 5 1 0 0.513831 -0.075045 -2.093326 6 1 0 0.513831 -1.616538 -1.203344 7 6 0 0.000000 1.414875 0.000000 8 1 0 0.000000 1.959875 0.943968 9 1 0 0.000000 1.959875 -0.943968 10 1 0 -1.027662 -0.845792 1.648335 11 1 0 0.513831 -1.616538 1.203344 12 1 0 0.513831 -0.075045 2.093326 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6492436 7.7863420 4.5572872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.1630179323 Hartrees. NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+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= 156 RedAO= T EigKep= 3.34D-05 NBF= 89 67 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 89 67 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=112538944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.272417233 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17806 -10.16552 -10.16551 -10.14717 -0.80630 Alpha occ. eigenvalues -- -0.69708 -0.67996 -0.51919 -0.45677 -0.44360 Alpha occ. eigenvalues -- -0.43355 -0.39930 -0.37619 -0.36660 -0.33566 Alpha occ. eigenvalues -- -0.25215 Alpha virt. eigenvalues -- 0.00270 0.00544 0.03063 0.03365 0.04940 Alpha virt. eigenvalues -- 0.05100 0.05478 0.07017 0.07418 0.09264 Alpha virt. eigenvalues -- 0.10585 0.10633 0.12194 0.14446 0.14880 Alpha virt. eigenvalues -- 0.15656 0.16930 0.18819 0.18963 0.20100 Alpha virt. eigenvalues -- 0.20838 0.21594 0.23001 0.23099 0.26364 Alpha virt. eigenvalues -- 0.26426 0.31574 0.35062 0.41053 0.41110 Alpha virt. eigenvalues -- 0.44976 0.45235 0.46544 0.47496 0.49843 Alpha virt. eigenvalues -- 0.51691 0.55156 0.55802 0.57985 0.59247 Alpha virt. eigenvalues -- 0.59966 0.60444 0.61359 0.63469 0.66179 Alpha virt. eigenvalues -- 0.66525 0.69029 0.71592 0.71832 0.75304 Alpha virt. eigenvalues -- 0.76426 0.79309 0.83342 0.87612 0.90703 Alpha virt. eigenvalues -- 0.94322 0.94403 0.99737 1.02941 1.07152 Alpha virt. eigenvalues -- 1.08608 1.10485 1.19477 1.19846 1.23785 Alpha virt. eigenvalues -- 1.27539 1.28834 1.34687 1.37058 1.44902 Alpha virt. eigenvalues -- 1.46535 1.49300 1.50127 1.54636 1.70400 Alpha virt. eigenvalues -- 1.77153 1.77360 1.79911 1.82322 1.90064 Alpha virt. eigenvalues -- 1.91593 1.96564 1.99952 2.10329 2.17571 Alpha virt. eigenvalues -- 2.17664 2.20980 2.21836 2.31665 2.33074 Alpha virt. eigenvalues -- 2.33932 2.37132 2.38485 2.39827 2.45547 Alpha virt. eigenvalues -- 2.48692 2.63158 2.65262 2.65591 2.67514 Alpha virt. eigenvalues -- 2.76927 2.79343 2.80978 2.85039 2.85308 Alpha virt. eigenvalues -- 2.94207 3.04212 3.10511 3.13604 3.18336 Alpha virt. eigenvalues -- 3.18437 3.20988 3.26429 3.34385 3.36059 Alpha virt. eigenvalues -- 3.39369 3.42435 3.48103 3.52773 3.54681 Alpha virt. eigenvalues -- 3.58653 3.59648 3.60960 3.71488 3.74596 Alpha virt. eigenvalues -- 3.77034 3.88281 3.89611 4.05935 4.17013 Alpha virt. eigenvalues -- 4.21855 4.22744 4.31691 4.33859 4.48295 Alpha virt. eigenvalues -- 4.92661 23.69778 23.97381 24.06878 24.24518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174230 0.309635 -0.127267 -0.007258 0.009580 -0.004947 2 C 0.309635 4.708233 0.309635 -0.029055 -0.050511 -0.051168 3 C -0.127267 0.309635 5.174230 0.415993 0.415880 0.402915 4 H -0.007258 -0.029055 0.415993 0.572785 -0.029041 -0.033239 5 H 0.009580 -0.050511 0.415880 -0.029041 0.565530 -0.027052 6 H -0.004947 -0.051168 0.402915 -0.033239 -0.027052 0.583345 7 C -0.079539 0.562466 -0.079539 -0.020380 -0.004761 0.015903 8 H -0.018503 -0.033504 0.019770 -0.000414 0.000115 -0.000469 9 H 0.019770 -0.033504 -0.018503 0.000799 0.003095 0.000359 10 H 0.415993 -0.029055 -0.007258 0.001391 -0.000299 -0.000378 11 H 0.402915 -0.051168 -0.004947 -0.000378 0.000218 0.005146 12 H 0.415880 -0.050511 0.009580 -0.000299 -0.000373 0.000218 7 8 9 10 11 12 1 C -0.079539 -0.018503 0.019770 0.415993 0.402915 0.415880 2 C 0.562466 -0.033504 -0.033504 -0.029055 -0.051168 -0.050511 3 C -0.079539 0.019770 -0.018503 -0.007258 -0.004947 0.009580 4 H -0.020380 -0.000414 0.000799 0.001391 -0.000378 -0.000299 5 H -0.004761 0.000115 0.003095 -0.000299 0.000218 -0.000373 6 H 0.015903 -0.000469 0.000359 -0.000378 0.005146 0.000218 7 C 5.113827 0.394852 0.394852 -0.020380 0.015903 -0.004761 8 H 0.394852 0.592445 -0.037919 0.000799 0.000359 0.003095 9 H 0.394852 -0.037919 0.592445 -0.000414 -0.000469 0.000115 10 H -0.020380 0.000799 -0.000414 0.572785 -0.033239 -0.029041 11 H 0.015903 0.000359 -0.000469 -0.033239 0.583345 -0.027052 12 H -0.004761 0.003095 0.000115 -0.029041 -0.027052 0.565530 Mulliken charges: 1 1 C -0.510488 2 C 0.438508 3 C -0.510488 4 H 0.129095 5 H 0.117618 6 H 0.109368 7 C -0.288443 8 H 0.079375 9 H 0.079375 10 H 0.129095 11 H 0.109368 12 H 0.117618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154407 2 C 0.438508 3 C -0.154407 7 C -0.129693 Electronic spatial extent (au): = 328.6871 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0495 Y= -0.5129 Z= -0.0000 Tot= 0.5152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2632 YY= -27.0029 ZZ= -26.0569 XY= -0.0049 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1555 YY= 0.1048 ZZ= 1.0507 XY= -0.0049 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3252 YYY= -0.8677 ZZZ= -0.0000 XYY= 0.8270 XXY= -2.8834 XXZ= -0.0000 XZZ= 0.3864 YZZ= 2.5834 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.3037 YYYY= -190.3559 ZZZZ= -233.2157 XXXY= 1.0194 XXXZ= -0.0000 YYYX= -2.5192 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -42.1742 XXZZ= -44.7480 YYZZ= -69.6197 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.6006 N-N= 1.191630179323D+02 E-N=-6.021308059280D+02 KE= 1.564864877981D+02 Symmetry A' KE= 1.130939613276D+02 Symmetry A" KE= 4.339252647045D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005308974 -0.001128650 0.021708095 2 6 0.024327489 -0.002436709 -0.014045482 3 6 -0.016145275 -0.001128650 -0.015451754 4 1 0.004333924 0.000722197 0.000501401 5 1 0.002101046 0.001598016 0.000719562 6 1 0.003606692 0.000594359 0.002319057 7 6 -0.020483862 -0.001254380 0.011826363 8 1 0.000502752 0.000059623 0.006648996 9 1 -0.005506823 0.000059623 -0.003759894 10 1 0.001732736 0.000722197 -0.004003989 11 1 -0.000205016 0.000594359 -0.004283016 12 1 0.000427364 0.001598016 -0.002179340 ------------------------------------------------------------------- Cartesian Forces: Max 0.024327489 RMS 0.008396360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029430931 RMS 0.006057919 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01001 0.03293 0.03293 Eigenvalues --- 0.07243 0.07243 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-5.79092198D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07497965 RMS(Int)= 0.00273947 Iteration 2 RMS(Cart)= 0.00309036 RMS(Int)= 0.00025547 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00025544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025544 ClnCor: largest displacement from symmetrization is 6.10D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01124 0.00000 -0.03863 -0.03863 2.87154 R2 2.05980 0.00202 0.00000 0.00569 0.00569 2.06550 R3 2.05980 0.00098 0.00000 0.00277 0.00277 2.06257 R4 2.05980 -0.00038 0.00000 -0.00106 -0.00106 2.05874 R5 2.91018 -0.01124 0.00000 -0.03863 -0.03863 2.87154 R6 2.47365 0.02943 0.00000 0.04505 0.04505 2.51870 R7 2.05980 0.00202 0.00000 0.00569 0.00569 2.06550 R8 2.05980 -0.00038 0.00000 -0.00106 -0.00106 2.05874 R9 2.05980 0.00098 0.00000 0.00277 0.00277 2.06257 R10 2.05980 -0.00376 0.00000 -0.01062 -0.01062 2.04918 R11 2.05980 -0.00376 0.00000 -0.01062 -0.01062 2.04918 A1 1.91063 0.00348 0.00000 0.01926 0.01908 1.92971 A2 1.91063 0.00487 0.00000 0.02968 0.02941 1.94004 A3 1.91063 0.00214 0.00000 0.01427 0.01403 1.92466 A4 1.91063 -0.00468 0.00000 -0.03100 -0.03122 1.87941 A5 1.91063 -0.00293 0.00000 -0.01830 -0.01844 1.89220 A6 1.91063 -0.00287 0.00000 -0.01390 -0.01422 1.89642 A7 2.09440 -0.01263 0.00000 -0.04937 -0.04958 2.04482 A8 2.09440 0.00631 0.00000 0.02469 0.02444 2.11884 A9 2.09440 0.00631 0.00000 0.02469 0.02444 2.11884 A10 1.91063 0.00348 0.00000 0.01926 0.01908 1.92971 A11 1.91063 0.00214 0.00000 0.01427 0.01403 1.92466 A12 1.91063 0.00487 0.00000 0.02968 0.02941 1.94004 A13 1.91063 -0.00293 0.00000 -0.01830 -0.01844 1.89220 A14 1.91063 -0.00468 0.00000 -0.03100 -0.03122 1.87941 A15 1.91063 -0.00287 0.00000 -0.01390 -0.01422 1.89642 A16 2.09440 0.00378 0.00000 0.02281 0.02280 2.11720 A17 2.09440 0.00378 0.00000 0.02281 0.02280 2.11720 A18 2.09440 -0.00756 0.00000 -0.04561 -0.04561 2.04878 D1 -1.57080 0.00128 0.00000 0.12075 0.12050 -1.45029 D2 1.57080 0.00065 0.00000 0.08096 0.08115 1.65195 D3 0.52360 0.00065 0.00000 0.11275 0.11249 0.63609 D4 -2.61799 0.00003 0.00000 0.07296 0.07314 -2.54486 D5 2.61799 0.00143 0.00000 0.12264 0.12249 2.74049 D6 -0.52360 0.00080 0.00000 0.08285 0.08314 -0.44046 D7 1.57080 -0.00128 0.00000 -0.12075 -0.12050 1.45029 D8 -2.61799 -0.00143 0.00000 -0.12264 -0.12249 -2.74049 D9 -0.52360 -0.00065 0.00000 -0.11275 -0.11249 -0.63609 D10 -1.57080 -0.00065 0.00000 -0.08096 -0.08115 -1.65195 D11 0.52360 -0.00080 0.00000 -0.08285 -0.08314 0.44046 D12 2.61799 -0.00003 0.00000 -0.07296 -0.07314 2.54486 D13 0.00000 0.00026 0.00000 0.01851 0.01913 0.01913 D14 3.14159 0.00037 0.00000 0.02127 0.02189 -3.11970 D15 3.14159 -0.00037 0.00000 -0.02127 -0.02189 3.11970 D16 -0.00000 -0.00026 0.00000 -0.01851 -0.01913 -0.01913 Item Value Threshold Converged? Maximum Force 0.029431 0.000450 NO RMS Force 0.006058 0.000300 NO Maximum Displacement 0.222593 0.001800 NO RMS Displacement 0.075437 0.001200 NO Predicted change in Energy=-3.304486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024201 0.010592 0.028683 2 6 0 -0.012734 -0.025868 1.547352 3 6 0 1.320940 0.010592 2.274700 4 1 0 1.676163 1.039504 2.373876 5 1 0 1.218848 -0.415880 3.271983 6 1 0 2.081846 -0.551844 1.730655 7 6 0 -1.166916 -0.042467 2.213720 8 1 0 -2.118110 -0.048206 1.693072 9 1 0 -1.191620 -0.048206 3.297801 10 1 0 0.115924 1.039504 -0.328538 11 1 0 0.875811 -0.551844 -0.358259 12 1 0 -0.890517 -0.415880 -0.381545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519556 0.000000 3 C 2.593476 1.519556 0.000000 4 H 3.047551 2.161142 1.093014 0.000000 5 H 3.482536 2.154822 1.089438 1.770275 0.000000 6 H 2.728909 2.167375 1.091465 1.763717 1.771706 7 C 2.489169 1.332838 2.489169 3.046213 2.636519 8 H 2.713512 2.110531 3.488382 4.005386 3.709910 9 H 3.488382 2.110531 2.713512 3.203269 2.438484 10 H 1.093014 2.161142 3.047551 3.120478 4.037119 11 H 1.091465 2.167375 2.728909 3.261519 3.648948 12 H 1.089438 2.154822 3.482536 4.037119 4.218731 6 7 8 9 10 6 H 0.000000 7 C 3.323744 0.000000 8 H 4.230212 1.084378 0.000000 9 H 3.664038 1.084378 1.852981 0.000000 10 H 3.261519 3.046213 3.203269 4.005386 0.000000 11 H 2.412070 3.323744 3.664038 4.230212 1.763717 12 H 3.648948 2.636519 2.438484 3.709910 1.770275 11 12 11 H 0.000000 12 H 1.771706 0.000000 Stoichiometry C4H8 Framework group CS[SG(C2),X(C2H8)] Deg. of freedom 16 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 0.013218 -0.677087 1.296738 2 6 0 0.013218 0.115074 -0.000000 3 6 0 0.013218 -0.677087 -1.296738 4 1 0 -1.002726 -0.982215 -1.560239 5 1 0 0.412218 -0.071025 -2.109366 6 1 0 0.617908 -1.581200 -1.206035 7 6 0 -0.031541 1.447160 -0.000000 8 1 0 -0.051741 2.010262 0.926491 9 1 0 -0.051741 2.010262 -0.926491 10 1 0 -1.002726 -0.982215 1.560239 11 1 0 0.617908 -1.581200 1.206035 12 1 0 0.412218 -0.071025 2.109366 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2615029 8.1465842 4.5810274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2785105313 Hartrees. NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+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= 156 RedAO= T EigKep= 3.48D-05 NBF= 89 67 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 89 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385927/Gau-1144511.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999845 0.000000 0.000000 -0.017604 Ang= -2.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') ExpMin= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=112538944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.276232658 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632904 -0.000777880 0.008580129 2 6 0.002451944 0.000981575 -0.001415630 3 6 -0.007747061 -0.000777880 -0.003741954 4 1 0.001675058 0.000710003 -0.000446040 5 1 0.001355434 0.001091809 0.001507066 6 1 0.000732645 -0.000421648 0.000313201 7 6 0.002539617 -0.001829208 -0.001466249 8 1 -0.000251493 -0.000178468 0.000795528 9 1 -0.000814694 -0.000178468 -0.000179965 10 1 0.001223811 0.000710003 -0.001227623 11 1 0.000095083 -0.000421648 -0.000791090 12 1 -0.000627441 0.001091809 -0.001927373 ------------------------------------------------------------------- Cartesian Forces: Max 0.008580129 RMS 0.002302617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004615473 RMS 0.001409264 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.82D-03 DEPred=-3.30D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1294D+00 Trust test= 1.15D+00 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00237 0.01067 0.03293 0.03294 Eigenvalues --- 0.06858 0.06960 0.07041 0.07045 0.14152 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16688 0.23839 0.24979 0.27004 Eigenvalues --- 0.28519 0.34651 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35050 0.72370 RFO step: Lambda=-2.39947588D-03 EMin= 2.01883975D-03 Quartic linear search produced a step of 0.45338. Iteration 1 RMS(Cart)= 0.12753692 RMS(Int)= 0.01902883 Iteration 2 RMS(Cart)= 0.02304334 RMS(Int)= 0.00036736 Iteration 3 RMS(Cart)= 0.00036652 RMS(Int)= 0.00016929 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016929 ClnCor: largest displacement from symmetrization is 4.14D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87154 -0.00462 -0.01752 -0.01177 -0.02929 2.84225 R2 2.06550 0.00117 0.00258 0.00303 0.00561 2.07111 R3 2.06257 0.00057 0.00126 0.00148 0.00274 2.06531 R4 2.05874 0.00083 -0.00048 0.00337 0.00289 2.06163 R5 2.87154 -0.00462 -0.01752 -0.01177 -0.02929 2.84225 R6 2.51870 -0.00167 0.02042 -0.01426 0.00617 2.52486 R7 2.06550 0.00117 0.00258 0.00303 0.00561 2.07111 R8 2.05874 0.00083 -0.00048 0.00337 0.00289 2.06163 R9 2.06257 0.00057 0.00126 0.00148 0.00274 2.06531 R10 2.04918 -0.00016 -0.00482 0.00198 -0.00284 2.04634 R11 2.04918 -0.00016 -0.00482 0.00198 -0.00284 2.04634 A1 1.92971 0.00061 0.00865 -0.00169 0.00682 1.93653 A2 1.94004 0.00023 0.01333 -0.00614 0.00697 1.94701 A3 1.92466 0.00242 0.00636 0.01895 0.02504 1.94970 A4 1.87941 -0.00110 -0.01415 -0.00636 -0.02060 1.85881 A5 1.89220 -0.00139 -0.00836 -0.00526 -0.01379 1.87840 A6 1.89642 -0.00092 -0.00644 -0.00010 -0.00688 1.88954 A7 2.04482 -0.00203 -0.02248 0.00154 -0.02104 2.02378 A8 2.11884 0.00101 0.01108 -0.00061 0.01035 2.12918 A9 2.11884 0.00101 0.01108 -0.00061 0.01035 2.12918 A10 1.92971 0.00061 0.00865 -0.00169 0.00682 1.93653 A11 1.92466 0.00242 0.00636 0.01895 0.02504 1.94970 A12 1.94004 0.00023 0.01333 -0.00614 0.00697 1.94701 A13 1.89220 -0.00139 -0.00836 -0.00526 -0.01379 1.87840 A14 1.87941 -0.00110 -0.01415 -0.00636 -0.02060 1.85881 A15 1.89642 -0.00092 -0.00644 -0.00010 -0.00688 1.88954 A16 2.11720 0.00056 0.01034 -0.00109 0.00924 2.12644 A17 2.11720 0.00056 0.01034 -0.00109 0.00924 2.12644 A18 2.04878 -0.00112 -0.02068 0.00220 -0.01850 2.03028 D1 -1.45029 0.00123 0.05463 0.18686 0.24141 -1.20888 D2 1.65195 0.00120 0.03679 0.19584 0.23278 1.88473 D3 0.63609 0.00040 0.05100 0.17378 0.22457 0.86066 D4 -2.54486 0.00037 0.03316 0.18275 0.21593 -2.32892 D5 2.74049 0.00101 0.05554 0.18227 0.23775 2.97823 D6 -0.44046 0.00098 0.03769 0.19124 0.22911 -0.21135 D7 1.45029 -0.00123 -0.05463 -0.18686 -0.24141 1.20888 D8 -2.74049 -0.00101 -0.05554 -0.18227 -0.23775 -2.97823 D9 -0.63609 -0.00040 -0.05100 -0.17378 -0.22457 -0.86066 D10 -1.65195 -0.00120 -0.03679 -0.19584 -0.23278 -1.88473 D11 0.44046 -0.00098 -0.03769 -0.19124 -0.22911 0.21135 D12 2.54486 -0.00037 -0.03316 -0.18275 -0.21593 2.32892 D13 0.01913 0.00020 0.00867 0.00128 0.01028 0.02941 D14 -3.11970 -0.00010 0.00993 -0.01068 -0.00043 -3.12013 D15 3.11970 0.00010 -0.00993 0.01068 0.00043 3.12013 D16 -0.01913 -0.00020 -0.00867 -0.00128 -0.01028 -0.02941 Item Value Threshold Converged? Maximum Force 0.004615 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.427989 0.001800 NO RMS Displacement 0.146986 0.001200 NO Predicted change in Energy=-2.163862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029558 0.041864 0.050470 2 6 0 -0.019626 -0.042871 1.551331 3 6 0 1.304750 0.041864 2.259167 4 1 0 1.730310 1.048368 2.175314 5 1 0 1.210258 -0.189397 3.321144 6 1 0 2.037357 -0.642225 1.823541 7 6 0 -1.174222 -0.130661 2.217938 8 1 0 -2.127604 -0.171843 1.706091 9 1 0 -1.207641 -0.171843 3.299514 10 1 0 0.314957 1.048368 -0.276149 11 1 0 0.773125 -0.642225 -0.366174 12 1 0 -0.937387 -0.189397 -0.398687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504056 0.000000 3 C 2.550385 1.504056 0.000000 4 H 2.901822 2.154631 1.095985 0.000000 5 H 3.484946 2.160168 1.090965 1.765062 0.000000 6 H 2.764601 2.159746 1.092914 1.753889 1.769735 7 C 2.485311 1.336100 2.485311 3.135001 2.627977 8 H 2.727654 2.117582 3.483191 4.073399 3.708103 9 H 3.483191 2.117582 2.727654 3.374062 2.418060 10 H 1.095985 2.154631 2.901822 2.830706 3.908216 11 H 1.092914 2.159746 2.764601 3.198979 3.740649 12 H 1.090965 2.160168 3.484946 3.908216 4.295291 6 7 8 9 10 6 H 0.000000 7 C 3.275895 0.000000 8 H 4.193084 1.082875 0.000000 9 H 3.595799 1.082875 1.839926 0.000000 10 H 3.198979 3.135001 3.374062 4.073399 0.000000 11 H 2.528464 3.275895 3.595799 4.193084 1.753889 12 H 3.740649 2.627977 2.418060 3.708103 1.765062 11 12 11 H 0.000000 12 H 1.769735 0.000000 Stoichiometry C4H8 Framework group CS[SG(C2),X(C2H8)] Deg. of freedom 16 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 0.016162 -0.677357 1.275192 2 6 0 0.016162 0.120183 -0.000000 3 6 0 0.016162 -0.677357 -1.275192 4 1 0 -0.941034 -1.192442 -1.415353 5 1 0 0.181005 -0.043434 -2.147645 6 1 0 0.786929 -1.452121 -1.264232 7 6 0 -0.038193 1.455177 -0.000000 8 1 0 -0.057776 2.026057 0.919963 9 1 0 -0.057776 2.026057 -0.919963 10 1 0 -0.941034 -1.192442 1.415353 11 1 0 0.786929 -1.452121 1.264232 12 1 0 0.181005 -0.043434 2.147645 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1734415 8.3682777 4.6247389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6799991322 Hartrees. NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+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= 156 RedAO= T EigKep= 3.58D-05 NBF= 89 67 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 89 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385927/Gau-1144511.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999833 0.000000 -0.000000 -0.018263 Ang= -2.09 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') ExpMin= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=112538944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.278468880 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001699559 0.000803929 -0.001560527 2 6 -0.004524225 0.001728211 0.002612063 3 6 0.000501676 0.000803929 0.002252125 4 1 -0.000068144 -0.000003507 -0.001018466 5 1 -0.000168774 0.000250205 0.000042688 6 1 0.000002878 -0.001062423 -0.000479796 7 6 0.004279401 -0.001754252 -0.002470713 8 1 -0.000340637 0.000024816 -0.001205690 9 1 0.000873840 0.000024816 0.000897845 10 1 0.000847946 -0.000003507 0.000568248 11 1 0.000416955 -0.001062423 0.000237405 12 1 -0.000121356 0.000250205 0.000124818 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524225 RMS 0.001470465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005433128 RMS 0.000982656 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.24D-03 DEPred=-2.16D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 8.4853D-01 2.4058D+00 Trust test= 1.03D+00 RLast= 8.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00237 0.01110 0.03293 0.03296 Eigenvalues --- 0.06699 0.06761 0.06835 0.06934 0.15204 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16835 0.23931 0.24967 0.27297 Eigenvalues --- 0.28519 0.34618 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34949 0.35068 0.72982 RFO step: Lambda=-4.84540929D-04 EMin= 1.86495966D-03 Quartic linear search produced a step of 0.43292. Iteration 1 RMS(Cart)= 0.10131495 RMS(Int)= 0.00562465 Iteration 2 RMS(Cart)= 0.00591113 RMS(Int)= 0.00006240 Iteration 3 RMS(Cart)= 0.00001680 RMS(Int)= 0.00006100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006100 ClnCor: largest displacement from symmetrization is 8.00D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84225 0.00061 -0.01268 0.00897 -0.00371 2.83855 R2 2.07111 0.00005 0.00243 -0.00121 0.00122 2.07233 R3 2.06531 0.00086 0.00119 0.00273 0.00391 2.06922 R4 2.06163 0.00000 0.00125 -0.00131 -0.00006 2.06157 R5 2.84225 0.00061 -0.01268 0.00897 -0.00371 2.83855 R6 2.52486 -0.00543 0.00267 -0.00742 -0.00475 2.52012 R7 2.07111 0.00005 0.00243 -0.00121 0.00122 2.07233 R8 2.06163 0.00000 0.00125 -0.00131 -0.00006 2.06157 R9 2.06531 0.00086 0.00119 0.00273 0.00391 2.06922 R10 2.04634 0.00087 -0.00123 0.00301 0.00178 2.04812 R11 2.04634 0.00087 -0.00123 0.00301 0.00178 2.04812 A1 1.93653 -0.00067 0.00295 -0.00557 -0.00266 1.93387 A2 1.94701 -0.00088 0.00302 -0.00757 -0.00460 1.94240 A3 1.94970 0.00023 0.01084 -0.00474 0.00603 1.95573 A4 1.85881 0.00049 -0.00892 0.00527 -0.00367 1.85514 A5 1.87840 0.00057 -0.00597 0.01055 0.00452 1.88292 A6 1.88954 0.00034 -0.00298 0.00331 0.00025 1.88979 A7 2.02378 0.00016 -0.00911 0.00238 -0.00692 2.01686 A8 2.12918 -0.00007 0.00448 -0.00035 0.00394 2.13312 A9 2.12918 -0.00007 0.00448 -0.00035 0.00394 2.13312 A10 1.93653 -0.00067 0.00295 -0.00557 -0.00266 1.93387 A11 1.94970 0.00023 0.01084 -0.00474 0.00603 1.95573 A12 1.94701 -0.00088 0.00302 -0.00757 -0.00460 1.94240 A13 1.87840 0.00057 -0.00597 0.01055 0.00452 1.88292 A14 1.85881 0.00049 -0.00892 0.00527 -0.00367 1.85514 A15 1.88954 0.00034 -0.00298 0.00331 0.00025 1.88979 A16 2.12644 -0.00062 0.00400 -0.00561 -0.00162 2.12482 A17 2.12644 -0.00062 0.00400 -0.00561 -0.00162 2.12482 A18 2.03028 0.00123 -0.00801 0.01125 0.00324 2.03352 D1 -1.20888 0.00060 0.10451 0.04777 0.15232 -1.05656 D2 1.88473 0.00094 0.10078 0.08665 0.18742 2.07215 D3 0.86066 0.00020 0.09722 0.04580 0.14302 1.00368 D4 -2.32892 0.00055 0.09348 0.08468 0.17812 -2.15080 D5 2.97823 0.00018 0.10292 0.04137 0.14432 3.12255 D6 -0.21135 0.00053 0.09919 0.08025 0.17943 -0.03192 D7 1.20888 -0.00060 -0.10451 -0.04777 -0.15232 1.05656 D8 -2.97823 -0.00018 -0.10292 -0.04137 -0.14432 -3.12255 D9 -0.86066 -0.00020 -0.09722 -0.04580 -0.14302 -1.00368 D10 -1.88473 -0.00094 -0.10078 -0.08665 -0.18742 -2.07215 D11 0.21135 -0.00053 -0.09919 -0.08025 -0.17943 0.03192 D12 2.32892 -0.00055 -0.09348 -0.08468 -0.17812 2.15080 D13 0.02941 -0.00019 0.00445 -0.02342 -0.01903 0.01039 D14 -3.12013 -0.00018 -0.00019 -0.01787 -0.01811 -3.13824 D15 3.12013 0.00018 0.00019 0.01787 0.01811 3.13824 D16 -0.02941 0.00019 -0.00445 0.02342 0.01903 -0.01039 Item Value Threshold Converged? Maximum Force 0.005433 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.297048 0.001800 NO RMS Displacement 0.101166 0.001200 NO Predicted change in Energy=-7.368538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027319 0.068967 0.056872 2 6 0 -0.025111 -0.034268 1.554498 3 6 0 1.298086 0.068967 2.257905 4 1 0 1.773452 1.035832 2.053469 5 1 0 1.196118 -0.032206 3.339343 6 1 0 1.996482 -0.697290 1.905651 7 6 0 -1.171952 -0.191744 2.216627 8 1 0 -2.122828 -0.262297 1.701341 9 1 0 -1.201139 -0.262297 3.297752 10 1 0 0.442048 1.035832 -0.252589 11 1 0 0.681578 -0.697290 -0.371830 12 1 0 -0.960218 -0.032206 -0.395540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502095 0.000000 3 C 2.541534 1.502095 0.000000 4 H 2.823156 2.151491 1.096629 0.000000 5 H 3.485820 2.162655 1.090936 1.768471 0.000000 6 H 2.807621 2.156326 1.094984 1.753654 1.771550 7 C 2.484101 1.333589 2.484101 3.195147 2.625585 8 H 2.727113 2.115178 3.481688 4.121908 3.708287 9 H 3.481688 2.115178 2.727113 3.475855 2.408633 10 H 1.096629 2.151491 2.823156 2.662807 3.822473 11 H 1.094984 2.156326 2.807621 3.174583 3.805245 12 H 1.090936 2.162655 3.485820 3.822473 4.312671 6 7 8 9 10 6 H 0.000000 7 C 3.223547 0.000000 8 H 4.147249 1.083818 0.000000 9 H 3.514533 1.083818 1.843377 0.000000 10 H 3.174583 3.195147 3.475855 4.121908 0.000000 11 H 2.629809 3.223547 3.514533 4.147249 1.753654 12 H 3.805245 2.625585 2.408633 3.708287 1.768471 11 12 11 H 0.000000 12 H 1.771550 0.000000 Stoichiometry C4H8 Framework group CS[SG(C2),X(C2H8)] Deg. of freedom 16 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 0.004618 -0.677341 1.270767 2 6 0 0.004618 0.123558 -0.000000 3 6 0 0.004618 -0.677341 -1.270767 4 1 0 -0.887940 -1.311579 -1.331403 5 1 0 0.023867 -0.040522 -2.156336 6 1 0 0.865147 -1.353012 -1.314904 7 6 0 -0.009915 1.457068 0.000000 8 1 0 -0.012887 2.027281 0.921689 9 1 0 -0.012887 2.027281 -0.921689 10 1 0 -0.887940 -1.311579 1.331403 11 1 0 0.865147 -1.353012 1.314904 12 1 0 0.023867 -0.040522 2.156336 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1579938 8.4232073 4.6371790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7890568649 Hartrees. NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+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= 156 RedAO= T EigKep= 3.53D-05 NBF= 89 67 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 89 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385927/Gau-1144511.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002823 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') ExpMin= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=112538944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.279118512 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382016 0.001394879 -0.002514486 2 6 -0.002781647 -0.000267160 0.001605984 3 6 0.001986600 0.001394879 0.001588079 4 1 -0.000367037 -0.000456599 -0.000221724 5 1 -0.000306610 -0.000254468 -0.000176221 6 1 -0.000410405 -0.000447433 -0.000199763 7 6 0.001638489 -0.000531234 -0.000945982 8 1 0.000078832 0.000162817 -0.000610574 9 1 0.000568189 0.000162817 0.000237016 10 1 0.000008501 -0.000456599 0.000428725 11 1 -0.000032203 -0.000447433 0.000455302 12 1 -0.000000694 -0.000254468 0.000353643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781647 RMS 0.000969978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002596342 RMS 0.000583349 Search for a local minimum. Step number 4 out of a maximum of 55 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 3 4 DE= -6.50D-04 DEPred=-7.37D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 1.4270D+00 1.7203D+00 Trust test= 8.82D-01 RLast= 5.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00266 0.01090 0.03293 0.03300 Eigenvalues --- 0.06730 0.06739 0.06804 0.06973 0.14979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16041 0.16416 0.24081 0.24998 0.27266 Eigenvalues --- 0.28519 0.34653 0.34768 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34844 0.35018 0.69622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.38513282D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19435 -0.19435 Iteration 1 RMS(Cart)= 0.01869348 RMS(Int)= 0.00019270 Iteration 2 RMS(Cart)= 0.00020606 RMS(Int)= 0.00001546 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001546 ClnCor: largest displacement from symmetrization is 1.75D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83855 0.00128 -0.00072 0.00596 0.00524 2.84379 R2 2.07233 -0.00052 0.00024 -0.00203 -0.00180 2.07053 R3 2.06922 0.00012 0.00076 -0.00024 0.00052 2.06974 R4 2.06157 -0.00012 -0.00001 -0.00057 -0.00058 2.06099 R5 2.83855 0.00128 -0.00072 0.00596 0.00524 2.84379 R6 2.52012 -0.00260 -0.00092 -0.00292 -0.00385 2.51627 R7 2.07233 -0.00052 0.00024 -0.00203 -0.00180 2.07053 R8 2.06157 -0.00012 -0.00001 -0.00057 -0.00058 2.06099 R9 2.06922 0.00012 0.00076 -0.00024 0.00052 2.06974 R10 2.04812 0.00021 0.00035 0.00024 0.00058 2.04870 R11 2.04812 0.00021 0.00035 0.00024 0.00058 2.04870 A1 1.93387 -0.00011 -0.00052 0.00107 0.00055 1.93442 A2 1.94240 -0.00076 -0.00089 -0.00539 -0.00630 1.93610 A3 1.95573 -0.00030 0.00117 -0.00387 -0.00271 1.95302 A4 1.85514 0.00046 -0.00071 0.00401 0.00329 1.85843 A5 1.88292 0.00048 0.00088 0.00487 0.00575 1.88867 A6 1.88979 0.00031 0.00005 -0.00001 0.00002 1.88981 A7 2.01686 0.00071 -0.00134 0.00382 0.00243 2.01929 A8 2.13312 -0.00035 0.00077 -0.00189 -0.00118 2.13195 A9 2.13312 -0.00035 0.00077 -0.00189 -0.00118 2.13195 A10 1.93387 -0.00011 -0.00052 0.00107 0.00055 1.93442 A11 1.95573 -0.00030 0.00117 -0.00387 -0.00271 1.95302 A12 1.94240 -0.00076 -0.00089 -0.00539 -0.00630 1.93610 A13 1.88292 0.00048 0.00088 0.00487 0.00575 1.88867 A14 1.85514 0.00046 -0.00071 0.00401 0.00329 1.85843 A15 1.88979 0.00031 0.00005 -0.00001 0.00002 1.88981 A16 2.12482 -0.00040 -0.00031 -0.00238 -0.00270 2.12212 A17 2.12482 -0.00040 -0.00031 -0.00238 -0.00270 2.12212 A18 2.03352 0.00080 0.00063 0.00480 0.00542 2.03895 D1 -1.05656 0.00013 0.02960 -0.00135 0.02825 -1.02831 D2 2.07215 0.00023 0.03643 0.00223 0.03865 2.11080 D3 1.00368 0.00015 0.02780 0.00090 0.02869 1.03237 D4 -2.15080 0.00025 0.03462 0.00448 0.03909 -2.11170 D5 3.12255 -0.00020 0.02805 -0.00567 0.02239 -3.13824 D6 -0.03192 -0.00010 0.03487 -0.00209 0.03279 0.00087 D7 1.05656 -0.00013 -0.02960 0.00135 -0.02825 1.02831 D8 -3.12255 0.00020 -0.02805 0.00567 -0.02239 3.13824 D9 -1.00368 -0.00015 -0.02780 -0.00090 -0.02869 -1.03237 D10 -2.07215 -0.00023 -0.03643 -0.00223 -0.03865 -2.11080 D11 0.03192 0.00010 -0.03487 0.00209 -0.03279 -0.00087 D12 2.15080 -0.00025 -0.03462 -0.00448 -0.03909 2.11170 D13 0.01039 -0.00016 -0.00370 -0.00584 -0.00954 0.00084 D14 -3.13824 0.00004 -0.00352 0.00198 -0.00155 -3.13980 D15 3.13824 -0.00004 0.00352 -0.00198 0.00155 3.13980 D16 -0.01039 0.00016 0.00370 0.00584 0.00954 -0.00084 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.050396 0.001800 NO RMS Displacement 0.018699 0.001200 NO Predicted change in Energy=-4.748820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024927 0.076275 0.054419 2 6 0 -0.025406 -0.030255 1.554668 3 6 0 1.299015 0.076275 2.261203 4 1 0 1.784459 1.032625 2.037035 5 1 0 1.190523 -0.005538 3.343333 6 1 0 1.986167 -0.707393 1.924639 7 6 0 -1.168636 -0.204612 2.214712 8 1 0 -2.117999 -0.278535 1.696467 9 1 0 -1.194504 -0.278535 3.296008 10 1 0 0.461784 1.032625 -0.253905 11 1 0 0.659977 -0.707393 -0.372391 12 1 0 -0.966471 -0.005538 -0.392689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504869 0.000000 3 C 2.548175 1.504869 0.000000 4 H 2.818036 2.153603 1.095679 0.000000 5 H 3.490310 2.162964 1.090628 1.771145 0.000000 6 H 2.821050 2.154489 1.095258 1.755273 1.771537 7 C 2.484021 1.331553 2.484021 3.206727 2.622793 8 H 2.722930 2.112036 3.481494 4.130897 3.705808 9 H 3.481494 2.112036 2.722930 3.489753 2.401067 10 H 1.095679 2.153603 2.818036 2.645350 3.814310 11 H 1.095258 2.154489 2.821050 3.177650 3.818466 12 H 1.090628 2.162964 3.490310 3.814310 4.313987 6 7 8 9 10 6 H 0.000000 7 C 3.207759 0.000000 8 H 4.132816 1.084128 0.000000 9 H 3.490164 1.084128 1.846990 0.000000 10 H 3.177650 3.206727 3.489753 4.130897 0.000000 11 H 2.652381 3.207759 3.490164 4.132816 1.755273 12 H 3.818466 2.622793 2.401067 3.705808 1.771145 11 12 11 H 0.000000 12 H 1.771537 0.000000 Stoichiometry C4H8 Framework group CS[SG(C2),X(C2H8)] Deg. of freedom 16 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 0.000936 -0.677053 1.274087 2 6 0 0.000936 0.123779 0.000000 3 6 0 0.000936 -0.677053 -1.274087 4 1 0 -0.876080 -1.332030 -1.322675 5 1 0 -0.002452 -0.036792 -2.156993 6 1 0 0.879187 -1.329395 -1.326190 7 6 0 -0.001861 1.455329 0.000000 8 1 0 -0.003495 2.023209 0.923495 9 1 0 -0.003495 2.023209 -0.923495 10 1 0 -0.876080 -1.332030 1.322675 11 1 0 0.879187 -1.329395 1.326190 12 1 0 -0.002452 -0.036792 2.156993 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1775948 8.3904331 4.6327151 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7516994717 Hartrees. NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+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= 156 RedAO= T EigKep= 3.53D-05 NBF= 89 67 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 89 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385927/Gau-1144511.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000121 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') ExpMin= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=112538944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.279169291 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128408 0.000312096 -0.000314710 2 6 -0.000218432 0.000040730 0.000126112 3 6 0.000336750 0.000312096 0.000046150 4 1 -0.000138334 -0.000154297 -0.000002371 5 1 -0.000105525 -0.000080326 -0.000034923 6 1 -0.000081389 -0.000090294 -0.000051677 7 6 0.000035086 0.000017906 -0.000020257 8 1 0.000049920 -0.000016496 -0.000062502 9 1 0.000079088 -0.000016496 -0.000011982 10 1 -0.000067114 -0.000154297 0.000120986 11 1 0.000004059 -0.000090294 0.000096323 12 1 -0.000022518 -0.000080326 0.000108849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336750 RMS 0.000135898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195484 RMS 0.000081989 Search for a local minimum. Step number 5 out of a maximum of 55 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 4 5 DE= -5.08D-05 DEPred=-4.75D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.4000D+00 3.4126D-01 Trust test= 1.07D+00 RLast= 1.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00280 0.01064 0.03293 0.03328 Eigenvalues --- 0.06548 0.06770 0.06809 0.06999 0.13862 Eigenvalues --- 0.15984 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16347 0.24493 0.25000 0.27410 Eigenvalues --- 0.28519 0.34468 0.34680 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34863 0.35018 0.69185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.76735871D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20712 -0.25353 0.04641 Iteration 1 RMS(Cart)= 0.00183916 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 ClnCor: largest displacement from symmetrization is 2.15D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84379 -0.00001 0.00126 -0.00114 0.00012 2.84391 R2 2.07053 -0.00020 -0.00043 -0.00027 -0.00070 2.06983 R3 2.06974 0.00003 -0.00007 0.00015 0.00008 2.06982 R4 2.06099 -0.00002 -0.00012 0.00004 -0.00008 2.06091 R5 2.84379 -0.00001 0.00126 -0.00114 0.00012 2.84391 R6 2.51627 -0.00019 -0.00058 0.00022 -0.00035 2.51592 R7 2.07053 -0.00020 -0.00043 -0.00027 -0.00070 2.06983 R8 2.06099 -0.00002 -0.00012 0.00004 -0.00008 2.06091 R9 2.06974 0.00003 -0.00007 0.00015 0.00008 2.06982 R10 2.04870 -0.00001 0.00004 -0.00008 -0.00004 2.04867 R11 2.04870 -0.00001 0.00004 -0.00008 -0.00004 2.04867 A1 1.93442 -0.00002 0.00024 -0.00010 0.00013 1.93455 A2 1.93610 -0.00015 -0.00109 -0.00020 -0.00130 1.93480 A3 1.95302 -0.00013 -0.00084 -0.00035 -0.00119 1.95182 A4 1.85843 0.00011 0.00085 0.00025 0.00111 1.85954 A5 1.88867 0.00012 0.00098 0.00031 0.00129 1.88996 A6 1.88981 0.00008 -0.00001 0.00014 0.00013 1.88995 A7 2.01929 -0.00004 0.00082 -0.00089 -0.00006 2.01923 A8 2.13195 0.00002 -0.00043 0.00045 0.00003 2.13198 A9 2.13195 0.00002 -0.00043 0.00045 0.00003 2.13198 A10 1.93442 -0.00002 0.00024 -0.00010 0.00013 1.93455 A11 1.95302 -0.00013 -0.00084 -0.00035 -0.00119 1.95182 A12 1.93610 -0.00015 -0.00109 -0.00020 -0.00130 1.93480 A13 1.88867 0.00012 0.00098 0.00031 0.00129 1.88996 A14 1.85843 0.00011 0.00085 0.00025 0.00111 1.85954 A15 1.88981 0.00008 -0.00001 0.00014 0.00013 1.88995 A16 2.12212 -0.00005 -0.00048 0.00007 -0.00042 2.12170 A17 2.12212 -0.00005 -0.00048 0.00007 -0.00042 2.12170 A18 2.03895 0.00010 0.00097 -0.00013 0.00084 2.03979 D1 -1.02831 -0.00002 -0.00122 -0.00225 -0.00347 -1.03178 D2 2.11080 0.00002 -0.00069 0.00152 0.00083 2.11163 D3 1.03237 0.00001 -0.00070 -0.00213 -0.00283 1.02954 D4 -2.11170 0.00005 -0.00017 0.00164 0.00147 -2.11024 D5 -3.13824 -0.00007 -0.00206 -0.00233 -0.00439 3.14055 D6 0.00087 -0.00003 -0.00154 0.00144 -0.00009 0.00078 D7 1.02831 0.00002 0.00122 0.00225 0.00347 1.03178 D8 3.13824 0.00007 0.00206 0.00233 0.00439 -3.14055 D9 -1.03237 -0.00001 0.00070 0.00213 0.00283 -1.02954 D10 -2.11080 -0.00002 0.00069 -0.00152 -0.00083 -2.11163 D11 -0.00087 0.00003 0.00154 -0.00144 0.00009 -0.00078 D12 2.11170 -0.00005 0.00017 -0.00164 -0.00147 2.11024 D13 0.00084 0.00000 -0.00109 -0.00046 -0.00155 -0.00070 D14 -3.13980 -0.00004 0.00052 -0.00356 -0.00303 3.14036 D15 3.13980 0.00004 -0.00052 0.00356 0.00303 -3.14036 D16 -0.00084 -0.00000 0.00109 0.00046 0.00155 0.00070 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.004817 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-1.374981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025080 0.076816 0.054297 2 6 0 -0.025535 -0.027706 1.554743 3 6 0 1.299196 0.076816 2.261132 4 1 0 1.785075 1.032926 2.038694 5 1 0 1.189778 -0.007920 3.342901 6 1 0 1.984617 -0.707562 1.922559 7 6 0 -1.168438 -0.203491 2.214598 8 1 0 -2.117421 -0.278661 1.695879 9 1 0 -1.193705 -0.278661 3.295801 10 1 0 0.460655 1.032926 -0.255267 11 1 0 0.661002 -0.707562 -0.370008 12 1 0 -0.966469 -0.007920 -0.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504933 0.000000 3 C 2.548233 1.504933 0.000000 4 H 2.819496 2.153475 1.095309 0.000000 5 H 3.489787 2.162148 1.090585 1.771635 0.000000 6 H 2.818765 2.153649 1.095300 1.755734 1.771620 7 C 2.483940 1.331367 2.483940 3.206697 2.621545 8 H 2.722400 2.111607 3.481257 4.131253 3.704530 9 H 3.481257 2.111607 2.722400 3.489084 2.399273 10 H 1.095309 2.153475 2.819496 2.648838 3.815991 11 H 1.095300 2.153649 2.818765 3.177213 3.815075 12 H 1.090585 2.162148 3.489787 3.815991 4.312493 6 7 8 9 10 6 H 0.000000 7 C 3.206421 0.000000 8 H 4.130624 1.084107 0.000000 9 H 3.488765 1.084107 1.847431 0.000000 10 H 3.177213 3.206697 3.489084 4.131253 0.000000 11 H 2.647229 3.206421 3.488765 4.130624 1.755734 12 H 3.815075 2.621545 2.399273 3.704530 1.771635 11 12 11 H 0.000000 12 H 1.771620 0.000000 Stoichiometry C4H8 Framework group CS[SG(C2),X(C2H8)] Deg. of freedom 16 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 -0.000569 -0.677146 1.274117 2 6 0 -0.000569 0.123760 -0.000000 3 6 0 -0.000569 -0.677146 -1.274117 4 1 0 -0.879074 -1.329375 -1.324419 5 1 0 0.000487 -0.035880 -2.156247 6 1 0 0.876659 -1.331134 -1.323615 7 6 0 0.001483 1.455126 -0.000000 8 1 0 0.002603 2.022608 0.923715 9 1 0 0.002603 2.022608 -0.923715 10 1 0 -0.879074 -1.329375 1.324419 11 1 0 0.876659 -1.331134 1.323615 12 1 0 0.000487 -0.035880 2.156247 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1796603 8.3913690 4.6336646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7622095727 Hartrees. NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+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= 156 RedAO= T EigKep= 3.53D-05 NBF= 89 67 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 89 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385927/Gau-1144511.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001189 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=112538944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.279170439 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005017 0.000082588 -0.000038873 2 6 0.000015334 -0.000200998 -0.000008853 3 6 0.000031156 0.000082588 0.000023781 4 1 0.000013455 -0.000004853 0.000007551 5 1 0.000010430 0.000005936 0.000006592 6 1 -0.000018739 -0.000001788 -0.000011251 7 6 -0.000047233 -0.000001298 0.000027270 8 1 0.000000485 0.000019265 0.000000211 9 1 0.000000060 0.000019265 -0.000000526 10 1 0.000000188 -0.000004853 -0.000015428 11 1 0.000000374 -0.000001788 0.000021854 12 1 -0.000000494 0.000005936 -0.000012329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200998 RMS 0.000041835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050162 RMS 0.000021273 Search for a local minimum. Step number 6 out of a maximum of 55 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 4 5 6 DE= -1.15D-06 DEPred=-1.37D-06 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 2.4000D+00 3.3118D-02 Trust test= 8.34D-01 RLast= 1.10D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00280 0.01412 0.03293 0.03402 Eigenvalues --- 0.05949 0.06782 0.06841 0.07005 0.12540 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16128 0.16330 0.24451 0.25000 0.27469 Eigenvalues --- 0.28519 0.34132 0.34683 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34845 0.34997 0.69825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.06615230D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56428 0.52021 -0.10335 0.01887 Iteration 1 RMS(Cart)= 0.00039524 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000172 ClnCor: largest displacement from symmetrization is 2.84D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84391 0.00005 0.00046 -0.00034 0.00012 2.84403 R2 2.06983 0.00000 0.00013 -0.00015 -0.00002 2.06982 R3 2.06982 -0.00001 -0.00006 0.00005 -0.00001 2.06980 R4 2.06091 0.00001 -0.00001 0.00002 0.00001 2.06092 R5 2.84391 0.00005 0.00046 -0.00034 0.00012 2.84403 R6 2.51592 0.00005 -0.00008 0.00011 0.00003 2.51595 R7 2.06983 0.00000 0.00013 -0.00015 -0.00002 2.06982 R8 2.06091 0.00001 -0.00001 0.00002 0.00001 2.06092 R9 2.06982 -0.00001 -0.00006 0.00005 -0.00001 2.06980 R10 2.04867 -0.00000 0.00003 -0.00003 -0.00000 2.04866 R11 2.04867 -0.00000 0.00003 -0.00003 -0.00000 2.04866 A1 1.93455 0.00003 0.00004 0.00006 0.00010 1.93465 A2 1.93480 -0.00004 0.00012 -0.00032 -0.00020 1.93460 A3 1.95182 0.00002 0.00018 -0.00012 0.00005 1.95188 A4 1.85954 0.00000 -0.00013 0.00015 0.00002 1.85956 A5 1.88996 -0.00002 -0.00016 0.00017 0.00001 1.88997 A6 1.88995 0.00001 -0.00006 0.00008 0.00002 1.88997 A7 2.01923 -0.00003 0.00036 -0.00042 -0.00005 2.01918 A8 2.13198 0.00001 -0.00019 0.00021 0.00003 2.13201 A9 2.13198 0.00001 -0.00019 0.00021 0.00003 2.13201 A10 1.93455 0.00003 0.00004 0.00006 0.00010 1.93465 A11 1.95182 0.00002 0.00018 -0.00012 0.00005 1.95188 A12 1.93480 -0.00004 0.00012 -0.00032 -0.00020 1.93460 A13 1.88996 -0.00002 -0.00016 0.00017 0.00001 1.88997 A14 1.85954 0.00000 -0.00013 0.00015 0.00002 1.85956 A15 1.88995 0.00001 -0.00006 0.00008 0.00002 1.88997 A16 2.12170 -0.00000 -0.00002 -0.00000 -0.00002 2.12168 A17 2.12170 -0.00000 -0.00002 -0.00000 -0.00002 2.12168 A18 2.03979 0.00000 0.00003 0.00001 0.00004 2.03983 D1 -1.03178 0.00003 0.00103 0.00016 0.00119 -1.03059 D2 2.11163 -0.00001 -0.00063 -0.00004 -0.00067 2.11096 D3 1.02954 0.00002 0.00096 0.00019 0.00115 1.03068 D4 -2.11024 -0.00002 -0.00070 -0.00002 -0.00072 -2.11095 D5 3.14055 0.00001 0.00108 -0.00001 0.00107 -3.14157 D6 0.00078 -0.00002 -0.00058 -0.00022 -0.00079 -0.00002 D7 1.03178 -0.00003 -0.00103 -0.00016 -0.00119 1.03059 D8 -3.14055 -0.00001 -0.00108 0.00001 -0.00107 3.14157 D9 -1.02954 -0.00002 -0.00096 -0.00019 -0.00115 -1.03068 D10 -2.11163 0.00001 0.00063 0.00004 0.00067 -2.11096 D11 -0.00078 0.00002 0.00058 0.00022 0.00079 0.00002 D12 2.11024 0.00002 0.00070 0.00002 0.00072 2.11095 D13 -0.00070 0.00000 0.00023 0.00048 0.00071 0.00000 D14 3.14036 0.00003 0.00153 -0.00026 0.00128 -3.14155 D15 -3.14036 -0.00003 -0.00153 0.00026 -0.00128 3.14155 D16 0.00070 -0.00000 -0.00023 -0.00048 -0.00071 -0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.934552D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5049 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.3314 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0906 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0953 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.8416 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.8561 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.8313 -DE/DX = 0.0 ! ! A4 A(10,1,11) 106.5438 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.2865 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.2859 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6933 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.1533 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.1533 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8416 -DE/DX = 0.0 ! ! A11 A(2,3,5) 111.8313 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.8561 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.2865 -DE/DX = 0.0 ! ! A14 A(4,3,6) 106.5438 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.2859 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.5644 -DE/DX = 0.0 ! ! A17 A(2,7,9) 121.5644 -DE/DX = 0.0 ! ! A18 A(8,7,9) 116.8711 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -59.1168 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) 120.9875 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 58.988 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) -120.9076 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -180.0598 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) 0.0446 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 59.1168 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0598 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -58.988 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -120.9875 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) -0.0446 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 120.9076 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -0.0403 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -180.0707 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 180.0707 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) 0.0403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025080 0.076816 0.054297 2 6 0 -0.025535 -0.027706 1.554743 3 6 0 1.299196 0.076816 2.261132 4 1 0 1.785075 1.032926 2.038694 5 1 0 1.189778 -0.007920 3.342901 6 1 0 1.984617 -0.707562 1.922559 7 6 0 -1.168438 -0.203491 2.214598 8 1 0 -2.117421 -0.278661 1.695879 9 1 0 -1.193705 -0.278661 3.295801 10 1 0 0.460655 1.032926 -0.255267 11 1 0 0.661002 -0.707562 -0.370008 12 1 0 -0.966469 -0.007920 -0.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504933 0.000000 3 C 2.548233 1.504933 0.000000 4 H 2.819496 2.153475 1.095309 0.000000 5 H 3.489787 2.162148 1.090585 1.771635 0.000000 6 H 2.818765 2.153649 1.095300 1.755734 1.771620 7 C 2.483940 1.331367 2.483940 3.206697 2.621545 8 H 2.722400 2.111607 3.481257 4.131253 3.704530 9 H 3.481257 2.111607 2.722400 3.489084 2.399273 10 H 1.095309 2.153475 2.819496 2.648838 3.815991 11 H 1.095300 2.153649 2.818765 3.177213 3.815075 12 H 1.090585 2.162148 3.489787 3.815991 4.312493 6 7 8 9 10 6 H 0.000000 7 C 3.206421 0.000000 8 H 4.130624 1.084107 0.000000 9 H 3.488765 1.084107 1.847431 0.000000 10 H 3.177213 3.206697 3.489084 4.131253 0.000000 11 H 2.647229 3.206421 3.488765 4.130624 1.755734 12 H 3.815075 2.621545 2.399273 3.704530 1.771635 11 12 11 H 0.000000 12 H 1.771620 0.000000 Stoichiometry C4H8 Framework group CS[SG(C2),X(C2H8)] Deg. of freedom 16 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 -0.000569 -0.677146 1.274117 2 6 0 -0.000569 0.123760 0.000000 3 6 0 -0.000569 -0.677146 -1.274117 4 1 0 -0.879074 -1.329375 -1.324419 5 1 0 0.000487 -0.035880 -2.156247 6 1 0 0.876659 -1.331134 -1.323615 7 6 0 0.001483 1.455126 0.000000 8 1 0 0.002603 2.022608 0.923715 9 1 0 0.002603 2.022608 -0.923715 10 1 0 -0.879074 -1.329375 1.324419 11 1 0 0.876659 -1.331134 1.323615 12 1 0 0.000487 -0.035880 2.156247 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1796603 8.3913690 4.6336646 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18091 -10.16480 -10.16478 -10.15222 -0.81057 Alpha occ. eigenvalues -- -0.69661 -0.68348 -0.52740 -0.45712 -0.44847 Alpha occ. eigenvalues -- -0.43588 -0.39014 -0.37463 -0.37037 -0.34336 Alpha occ. eigenvalues -- -0.25146 Alpha virt. eigenvalues -- 0.00250 0.00424 0.02970 0.03299 0.04902 Alpha virt. eigenvalues -- 0.05561 0.05740 0.06884 0.07731 0.09190 Alpha virt. eigenvalues -- 0.09683 0.10501 0.12365 0.14450 0.15095 Alpha virt. eigenvalues -- 0.16056 0.17819 0.18308 0.18711 0.20174 Alpha virt. eigenvalues -- 0.20751 0.21633 0.22128 0.24055 0.26036 Alpha virt. eigenvalues -- 0.27043 0.31805 0.36965 0.40306 0.41770 Alpha virt. eigenvalues -- 0.43710 0.47369 0.47828 0.48859 0.50441 Alpha virt. eigenvalues -- 0.51786 0.53431 0.56585 0.58914 0.59224 Alpha virt. eigenvalues -- 0.60781 0.61183 0.61262 0.61543 0.65187 Alpha virt. eigenvalues -- 0.67500 0.67787 0.68993 0.73056 0.75004 Alpha virt. eigenvalues -- 0.76824 0.80279 0.82264 0.85988 0.89687 Alpha virt. eigenvalues -- 0.93297 1.01651 1.04636 1.05397 1.06649 Alpha virt. eigenvalues -- 1.09698 1.09932 1.16485 1.22934 1.23822 Alpha virt. eigenvalues -- 1.29159 1.29705 1.32626 1.37784 1.46440 Alpha virt. eigenvalues -- 1.46994 1.48040 1.51289 1.53759 1.69396 Alpha virt. eigenvalues -- 1.74060 1.79517 1.81460 1.82524 1.92687 Alpha virt. eigenvalues -- 1.92788 1.97696 2.01099 2.14592 2.16075 Alpha virt. eigenvalues -- 2.19822 2.19929 2.26672 2.31961 2.33432 Alpha virt. eigenvalues -- 2.33789 2.34660 2.36986 2.41730 2.45314 Alpha virt. eigenvalues -- 2.49828 2.61659 2.66222 2.68338 2.69068 Alpha virt. eigenvalues -- 2.79934 2.80978 2.82965 2.85071 2.90337 Alpha virt. eigenvalues -- 2.94693 3.05421 3.10199 3.16044 3.16099 Alpha virt. eigenvalues -- 3.18006 3.22192 3.30122 3.31308 3.33397 Alpha virt. eigenvalues -- 3.42856 3.43882 3.46865 3.47274 3.54401 Alpha virt. eigenvalues -- 3.58231 3.61010 3.63006 3.72707 3.74846 Alpha virt. eigenvalues -- 3.75802 3.88427 3.92252 4.06855 4.18820 Alpha virt. eigenvalues -- 4.19796 4.24742 4.28245 4.35609 4.58218 Alpha virt. eigenvalues -- 4.92079 23.72881 23.98454 24.09231 24.18669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175715 0.333456 -0.175471 -0.011067 0.014089 -0.010628 2 C 0.333456 4.570785 0.333456 -0.037994 -0.043746 -0.037769 3 C -0.175471 0.333456 5.175715 0.401444 0.418049 0.401204 4 H -0.011067 -0.037994 0.401444 0.590021 -0.027380 -0.042212 5 H 0.014089 -0.043746 0.418049 -0.027380 0.570224 -0.027385 6 H -0.010628 -0.037769 0.401204 -0.042212 -0.027385 0.590032 7 C -0.077183 0.636784 -0.077183 0.005946 -0.017495 0.005541 8 H -0.021751 -0.022816 0.021879 -0.000428 0.000179 -0.000428 9 H 0.021879 -0.022816 -0.021751 0.000363 0.004012 0.000365 10 H 0.401444 -0.037994 -0.011067 0.004896 -0.000026 -0.001481 11 H 0.401204 -0.037769 -0.010628 -0.001481 -0.000025 0.004905 12 H 0.418049 -0.043746 0.014089 -0.000026 -0.000417 -0.000025 7 8 9 10 11 12 1 C -0.077183 -0.021751 0.021879 0.401444 0.401204 0.418049 2 C 0.636784 -0.022816 -0.022816 -0.037994 -0.037769 -0.043746 3 C -0.077183 0.021879 -0.021751 -0.011067 -0.010628 0.014089 4 H 0.005946 -0.000428 0.000363 0.004896 -0.001481 -0.000026 5 H -0.017495 0.000179 0.004012 -0.000026 -0.000025 -0.000417 6 H 0.005541 -0.000428 0.000365 -0.001481 0.004905 -0.000025 7 C 5.078778 0.387836 0.387836 0.005946 0.005541 -0.017495 8 H 0.387836 0.589816 -0.040381 0.000363 0.000365 0.004012 9 H 0.387836 -0.040381 0.589816 -0.000428 -0.000428 0.000179 10 H 0.005946 0.000363 -0.000428 0.590021 -0.042212 -0.027380 11 H 0.005541 0.000365 -0.000428 -0.042212 0.590032 -0.027385 12 H -0.017495 0.004012 0.000179 -0.027380 -0.027385 0.570224 Mulliken charges: 1 1 C -0.469735 2 C 0.410168 3 C -0.469735 4 H 0.117919 5 H 0.109922 6 H 0.117882 7 C -0.324852 8 H 0.081354 9 H 0.081354 10 H 0.117919 11 H 0.117882 12 H 0.109922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.124012 2 C 0.410168 3 C -0.124012 7 C -0.162144 Electronic spatial extent (au): = 325.1592 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.5765 Z= -0.0000 Tot= 0.5765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5224 YY= -26.6431 ZZ= -26.0665 XY= 0.0041 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4451 YY= 0.4342 ZZ= 1.0109 XY= 0.0041 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0076 YYY= 0.4302 ZZZ= 0.0000 XYY= 0.0157 XXY= -3.8882 XXZ= -0.0000 XZZ= 0.0058 YZZ= 2.1866 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.9101 YYYY= -199.3660 ZZZZ= -215.8774 XXXY= -0.0763 XXXZ= -0.0000 YYYX= -0.0623 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -42.1600 XXZZ= -45.1324 YYZZ= -67.3918 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0190 N-N= 1.197622095727D+02 E-N=-6.032860224591D+02 KE= 1.564911542879D+02 Symmetry A' KE= 1.129999680287D+02 Symmetry A" KE= 4.349118625929D+01 B after Tr= 0.019993 -0.047963 -0.011543 Rot= 0.999616 0.013852 -0.000000 0.023993 Ang= 3.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50493299 B2=1.50493299 B3=1.09530908 B4=1.09058531 B5=1.09529964 B6=1.3313671 B7=1.08410698 B8=1.08410698 B9=1.09530908 B10=1.09529964 B11=1.09058531 A1=115.69330369 A2=110.84159795 A3=111.83131007 A4=110.85607992 A5=122.15330535 A6=121.56444427 A7=121.56444427 A8=110.84159795 A9=110.85607992 A10=111.83131007 D1=59.11680302 D2=-179.94022976 D3=-58.98802173 D4=-179.89565917 D5=-0.04031038 D6=179.92925273 D7=-59.11680302 D8=58.98802173 D9=179.94022976 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\17-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H8 2-methylpropene\\0,1\C,0.0 250797594,0.0768157526,0.054297126\C,-0.0255349138,-0.0277063112,1.554 7425894\C,1.299196311,0.0768157526,2.2611317282\H,1.7850745265,1.03292 55064,2.0386941413\H,1.1897778583,-0.0079195598,3.3429005795\H,1.98461 69113,-0.7075621082,1.9225593273\C,-1.1684384864,-0.2034910209,2.21459 82746\H,-2.1174208575,-0.2786609279,1.6958788136\H,-1.1937054413,-0.27 86609279,3.2958008463\H,0.4606554682,1.0329255064,-0.2552669583\H,0.66 10023598,-0.7075621082,-0.3700083256\H,-0.9664687731,-0.0079195598,-0. 3918281399\\Version=ES64L-G16RevC.01\State=1-A'\HF=-157.2791704\RMSD=2 .878e-09\RMSF=4.184e-05\Dipole=0.1947895,0.0291755,-0.1124618\Quadrupo le=0.4115856,-1.0498146,0.638229,0.1590932,0.196279,-0.0918525\PG=CS [ SG(C2),X(C2H8)]\\@ The archive entry for this job was punched. A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 5 minutes 24.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 21:38:07 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385927/Gau-1144511.chk" -------------------- C4H8 2-methylpropene -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0250797594,0.0768157526,0.054297126 C,0,-0.0255349138,-0.0277063112,1.5547425894 C,0,1.299196311,0.0768157526,2.2611317282 H,0,1.7850745265,1.0329255064,2.0386941413 H,0,1.1897778583,-0.0079195598,3.3429005795 H,0,1.9846169113,-0.7075621082,1.9225593273 C,0,-1.1684384864,-0.2034910209,2.2145982746 H,0,-2.1174208575,-0.2786609279,1.6958788136 H,0,-1.1937054413,-0.2786609279,3.2958008463 H,0,0.4606554682,1.0329255064,-0.2552669583 H,0,0.6610023598,-0.7075621082,-0.3700083256 H,0,-0.9664687731,-0.0079195598,-0.3918281399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5049 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3314 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0841 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.8416 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.8561 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.8313 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 106.5438 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.2865 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.2859 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.6933 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.1533 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.1533 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.8416 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 111.8313 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.8561 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.2865 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 106.5438 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 108.2859 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 121.5644 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 121.5644 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 116.8711 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -59.1168 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) 120.9875 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 58.988 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) -120.9076 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 179.9402 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) 0.0446 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 59.1168 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -179.9402 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) -58.988 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -120.9875 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) -0.0446 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) 120.9076 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) -0.0403 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) 179.9293 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -179.9293 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) 0.0403 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 0.025080 0.076816 0.054297 2 6 0 -0.025535 -0.027706 1.554743 3 6 0 1.299196 0.076816 2.261132 4 1 0 1.785075 1.032926 2.038694 5 1 0 1.189778 -0.007920 3.342901 6 1 0 1.984617 -0.707562 1.922559 7 6 0 -1.168438 -0.203491 2.214598 8 1 0 -2.117421 -0.278661 1.695879 9 1 0 -1.193705 -0.278661 3.295801 10 1 0 0.460655 1.032926 -0.255267 11 1 0 0.661002 -0.707562 -0.370008 12 1 0 -0.966469 -0.007920 -0.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504933 0.000000 3 C 2.548233 1.504933 0.000000 4 H 2.819496 2.153475 1.095309 0.000000 5 H 3.489787 2.162148 1.090585 1.771635 0.000000 6 H 2.818765 2.153649 1.095300 1.755734 1.771620 7 C 2.483940 1.331367 2.483940 3.206697 2.621545 8 H 2.722400 2.111607 3.481257 4.131253 3.704530 9 H 3.481257 2.111607 2.722400 3.489084 2.399273 10 H 1.095309 2.153475 2.819496 2.648838 3.815991 11 H 1.095300 2.153649 2.818765 3.177213 3.815075 12 H 1.090585 2.162148 3.489787 3.815991 4.312493 6 7 8 9 10 6 H 0.000000 7 C 3.206421 0.000000 8 H 4.130624 1.084107 0.000000 9 H 3.488765 1.084107 1.847431 0.000000 10 H 3.177213 3.206697 3.489084 4.131253 0.000000 11 H 2.647229 3.206421 3.488765 4.130624 1.755734 12 H 3.815075 2.621545 2.399273 3.704530 1.771635 11 12 11 H 0.000000 12 H 1.771620 0.000000 Stoichiometry C4H8 Framework group CS[SG(C2),X(C2H8)] Deg. of freedom 16 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 -0.000569 -0.677146 1.274117 2 6 0 -0.000569 0.123760 0.000000 3 6 0 -0.000569 -0.677146 -1.274117 4 1 0 -0.879074 -1.329375 -1.324419 5 1 0 0.000487 -0.035880 -2.156247 6 1 0 0.876659 -1.331134 -1.323615 7 6 0 0.001483 1.455126 0.000000 8 1 0 0.002603 2.022608 0.923715 9 1 0 0.002603 2.022608 -0.923715 10 1 0 -0.879074 -1.329375 1.324419 11 1 0 0.876659 -1.331134 1.323615 12 1 0 0.000487 -0.035880 2.156247 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1796603 8.3913690 4.6336646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7622095727 Hartrees. NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+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= 156 RedAO= T EigKep= 3.53D-05 NBF= 89 67 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 89 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385927/Gau-1144511.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=112538944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.279170439 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 156 NOA= 16 NOB= 16 NVA= 140 NVB= 140 **** Warning!!: The largest alpha MO coefficient is 0.76962607D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=112544290. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 9.33D-15 4.17D-09 XBig12= 6.12D+01 5.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.33D-15 4.17D-09 XBig12= 1.08D+01 9.25D-01. 24 vectors produced by pass 2 Test12= 9.33D-15 4.17D-09 XBig12= 1.47D-01 8.67D-02. 24 vectors produced by pass 3 Test12= 9.33D-15 4.17D-09 XBig12= 4.93D-04 4.32D-03. 24 vectors produced by pass 4 Test12= 9.33D-15 4.17D-09 XBig12= 1.28D-06 2.23D-04. 20 vectors produced by pass 5 Test12= 9.33D-15 4.17D-09 XBig12= 2.57D-09 6.92D-06. 7 vectors produced by pass 6 Test12= 9.33D-15 4.17D-09 XBig12= 2.78D-12 2.48D-07. 2 vectors produced by pass 7 Test12= 9.33D-15 4.17D-09 XBig12= 2.42D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 149 with 24 vectors. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18091 -10.16480 -10.16478 -10.15222 -0.81057 Alpha occ. eigenvalues -- -0.69661 -0.68348 -0.52740 -0.45712 -0.44847 Alpha occ. eigenvalues -- -0.43588 -0.39014 -0.37463 -0.37037 -0.34336 Alpha occ. eigenvalues -- -0.25146 Alpha virt. eigenvalues -- 0.00250 0.00424 0.02970 0.03299 0.04902 Alpha virt. eigenvalues -- 0.05561 0.05740 0.06884 0.07731 0.09190 Alpha virt. eigenvalues -- 0.09683 0.10501 0.12365 0.14450 0.15095 Alpha virt. eigenvalues -- 0.16056 0.17819 0.18308 0.18711 0.20174 Alpha virt. eigenvalues -- 0.20751 0.21633 0.22128 0.24055 0.26036 Alpha virt. eigenvalues -- 0.27043 0.31805 0.36965 0.40306 0.41770 Alpha virt. eigenvalues -- 0.43710 0.47369 0.47828 0.48859 0.50441 Alpha virt. eigenvalues -- 0.51786 0.53431 0.56585 0.58914 0.59224 Alpha virt. eigenvalues -- 0.60781 0.61183 0.61262 0.61543 0.65187 Alpha virt. eigenvalues -- 0.67500 0.67787 0.68993 0.73056 0.75004 Alpha virt. eigenvalues -- 0.76824 0.80279 0.82264 0.85988 0.89687 Alpha virt. eigenvalues -- 0.93297 1.01651 1.04636 1.05397 1.06649 Alpha virt. eigenvalues -- 1.09698 1.09932 1.16485 1.22934 1.23822 Alpha virt. eigenvalues -- 1.29159 1.29705 1.32626 1.37784 1.46440 Alpha virt. eigenvalues -- 1.46994 1.48040 1.51289 1.53759 1.69396 Alpha virt. eigenvalues -- 1.74060 1.79517 1.81460 1.82524 1.92687 Alpha virt. eigenvalues -- 1.92788 1.97696 2.01099 2.14592 2.16075 Alpha virt. eigenvalues -- 2.19822 2.19929 2.26672 2.31961 2.33432 Alpha virt. eigenvalues -- 2.33789 2.34660 2.36986 2.41730 2.45314 Alpha virt. eigenvalues -- 2.49828 2.61659 2.66222 2.68338 2.69068 Alpha virt. eigenvalues -- 2.79934 2.80978 2.82965 2.85071 2.90337 Alpha virt. eigenvalues -- 2.94693 3.05421 3.10199 3.16044 3.16099 Alpha virt. eigenvalues -- 3.18006 3.22192 3.30122 3.31308 3.33397 Alpha virt. eigenvalues -- 3.42856 3.43882 3.46865 3.47274 3.54401 Alpha virt. eigenvalues -- 3.58231 3.61010 3.63006 3.72707 3.74846 Alpha virt. eigenvalues -- 3.75802 3.88427 3.92252 4.06855 4.18820 Alpha virt. eigenvalues -- 4.19796 4.24742 4.28245 4.35609 4.58218 Alpha virt. eigenvalues -- 4.92079 23.72881 23.98454 24.09231 24.18669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175715 0.333456 -0.175471 -0.011067 0.014089 -0.010628 2 C 0.333456 4.570784 0.333456 -0.037994 -0.043746 -0.037769 3 C -0.175471 0.333456 5.175715 0.401444 0.418049 0.401204 4 H -0.011067 -0.037994 0.401444 0.590021 -0.027380 -0.042212 5 H 0.014089 -0.043746 0.418049 -0.027380 0.570224 -0.027385 6 H -0.010628 -0.037769 0.401204 -0.042212 -0.027385 0.590032 7 C -0.077183 0.636784 -0.077183 0.005946 -0.017495 0.005541 8 H -0.021751 -0.022816 0.021879 -0.000428 0.000179 -0.000428 9 H 0.021879 -0.022816 -0.021751 0.000363 0.004012 0.000365 10 H 0.401444 -0.037994 -0.011067 0.004896 -0.000026 -0.001481 11 H 0.401204 -0.037769 -0.010628 -0.001481 -0.000025 0.004905 12 H 0.418049 -0.043746 0.014089 -0.000026 -0.000417 -0.000025 7 8 9 10 11 12 1 C -0.077183 -0.021751 0.021879 0.401444 0.401204 0.418049 2 C 0.636784 -0.022816 -0.022816 -0.037994 -0.037769 -0.043746 3 C -0.077183 0.021879 -0.021751 -0.011067 -0.010628 0.014089 4 H 0.005946 -0.000428 0.000363 0.004896 -0.001481 -0.000026 5 H -0.017495 0.000179 0.004012 -0.000026 -0.000025 -0.000417 6 H 0.005541 -0.000428 0.000365 -0.001481 0.004905 -0.000025 7 C 5.078778 0.387836 0.387836 0.005946 0.005541 -0.017495 8 H 0.387836 0.589816 -0.040381 0.000363 0.000365 0.004012 9 H 0.387836 -0.040381 0.589816 -0.000428 -0.000428 0.000179 10 H 0.005946 0.000363 -0.000428 0.590021 -0.042212 -0.027380 11 H 0.005541 0.000365 -0.000428 -0.042212 0.590032 -0.027385 12 H -0.017495 0.004012 0.000179 -0.027380 -0.027385 0.570224 Mulliken charges: 1 1 C -0.469735 2 C 0.410169 3 C -0.469735 4 H 0.117919 5 H 0.109922 6 H 0.117882 7 C -0.324852 8 H 0.081354 9 H 0.081354 10 H 0.117919 11 H 0.117882 12 H 0.109922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.124012 2 C 0.410169 3 C -0.124012 7 C -0.162144 APT charges: 1 1 C 0.050275 2 C 0.147164 3 C 0.050275 4 H -0.018424 5 H -0.015454 6 H -0.018391 7 C -0.190905 8 H 0.023865 9 H 0.023865 10 H -0.018424 11 H -0.018391 12 H -0.015454 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001995 2 C 0.147164 3 C -0.001995 7 C -0.143175 Electronic spatial extent (au): = 325.1592 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.5765 Z= -0.0000 Tot= 0.5765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5224 YY= -26.6431 ZZ= -26.0665 XY= 0.0041 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4451 YY= 0.4342 ZZ= 1.0109 XY= 0.0041 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0076 YYY= 0.4302 ZZZ= -0.0000 XYY= 0.0157 XXY= -3.8882 XXZ= -0.0000 XZZ= 0.0058 YZZ= 2.1866 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.9101 YYYY= -199.3661 ZZZZ= -215.8774 XXXY= -0.0763 XXXZ= -0.0000 YYYX= -0.0623 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -42.1600 XXZZ= -45.1324 YYZZ= -67.3918 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0190 N-N= 1.197622095727D+02 E-N=-6.032860185074D+02 KE= 1.564911530932D+02 Symmetry A' KE= 1.129999670903D+02 Symmetry A" KE= 4.349118600286D+01 Exact polarizability: 39.943 0.027 62.988 0.000 -0.000 50.614 Approx polarizability: 57.590 0.050 91.775 0.000 0.000 63.538 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5153 -6.0460 -0.0008 0.0001 0.0004 2.4486 Low frequencies --- 170.9377 210.8739 382.1024 Diagonal vibrational polarizability: 3.4062577 0.7554904 0.6369443 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 -- 170.9374 210.8734 382.1024 Red. masses -- 1.0240 1.0762 2.1581 Frc consts -- 0.0176 0.0282 0.1856 IR Inten -- 0.0000 0.4577 0.3232 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.03 0.00 0.00 0.00 0.09 0.16 2 6 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.13 -0.00 3 6 -0.03 0.00 0.00 0.03 0.00 -0.00 0.00 0.09 -0.16 4 1 -0.25 0.31 -0.16 -0.18 0.30 -0.19 -0.01 0.12 -0.37 5 1 0.36 -0.00 0.00 0.42 -0.00 0.00 -0.00 0.36 0.03 6 1 -0.25 -0.31 0.16 -0.18 -0.29 0.18 0.01 0.12 -0.37 7 6 0.00 -0.00 -0.00 -0.07 -0.00 0.00 0.00 -0.14 0.00 8 1 -0.02 0.00 -0.00 -0.11 0.00 0.00 0.00 -0.13 -0.00 9 1 0.02 -0.00 -0.00 -0.11 0.00 -0.00 0.00 -0.13 0.00 10 1 0.25 -0.31 -0.16 -0.18 0.30 0.19 -0.01 0.12 0.37 11 1 0.25 0.31 0.16 -0.18 -0.29 -0.18 0.01 0.12 0.37 12 1 -0.36 0.00 0.00 0.42 -0.00 -0.00 -0.00 0.36 -0.03 4 5 6 A' A" A" Frequencies -- 440.6772 440.8475 703.7030 Red. masses -- 2.1518 2.0696 1.0090 Frc consts -- 0.2462 0.2370 0.2944 IR Inten -- 9.0947 1.4891 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.14 -0.06 0.01 -0.00 -0.00 2 6 0.31 -0.00 -0.00 -0.00 0.00 -0.13 0.00 -0.00 0.00 3 6 -0.04 0.00 -0.00 -0.00 -0.14 -0.06 -0.01 0.00 -0.00 4 1 -0.17 0.15 0.32 0.00 -0.15 0.06 0.06 -0.08 -0.14 5 1 -0.27 0.00 -0.00 -0.00 -0.29 -0.17 0.14 -0.00 0.00 6 1 -0.17 -0.15 -0.32 -0.00 -0.15 0.06 0.06 0.08 0.14 7 6 -0.08 0.00 0.00 0.00 -0.00 0.19 -0.00 -0.00 -0.00 8 1 -0.27 0.00 0.00 -0.00 -0.35 0.41 0.65 -0.00 -0.00 9 1 -0.27 0.00 -0.00 0.00 0.35 0.41 -0.65 0.00 -0.00 10 1 -0.17 0.15 -0.32 -0.00 0.15 0.06 -0.06 0.08 -0.14 11 1 -0.17 -0.15 0.32 0.00 0.15 0.06 -0.06 -0.08 0.14 12 1 -0.27 0.00 0.00 0.00 0.29 -0.17 -0.14 0.00 0.00 7 8 9 A' A' A" Frequencies -- 812.1801 919.8724 960.7414 Red. masses -- 3.4559 1.3295 1.5623 Frc consts -- 1.3431 0.6628 0.8496 IR Inten -- 0.2060 48.1789 0.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.14 0.25 0.01 -0.00 0.00 -0.00 0.13 -0.03 2 6 -0.00 0.12 0.00 0.04 -0.00 0.00 0.00 -0.00 0.10 3 6 -0.00 -0.14 -0.25 0.01 -0.00 -0.00 0.00 -0.13 -0.03 4 1 0.00 -0.15 -0.18 -0.01 0.03 0.04 -0.04 -0.04 -0.39 5 1 -0.00 -0.28 -0.36 -0.02 -0.00 -0.00 -0.00 0.28 0.26 6 1 -0.00 -0.15 -0.18 -0.01 -0.03 -0.04 0.04 -0.05 -0.39 7 6 0.00 0.22 0.00 -0.17 0.00 0.00 -0.00 0.00 0.05 8 1 0.00 0.26 -0.02 0.69 -0.00 -0.00 0.00 0.13 -0.03 9 1 0.00 0.26 0.02 0.69 -0.00 0.00 -0.00 -0.13 -0.03 10 1 0.00 -0.15 0.18 -0.01 0.03 -0.04 0.04 0.04 -0.39 11 1 -0.00 -0.15 0.18 -0.01 -0.03 0.04 -0.04 0.05 -0.39 12 1 -0.00 -0.28 0.36 -0.02 -0.00 0.00 0.00 -0.28 0.26 10 11 12 A" A" A' Frequencies -- 988.9568 1022.4900 1085.5893 Red. masses -- 1.3719 1.2389 1.4611 Frc consts -- 0.7905 0.7631 1.0145 IR Inten -- 0.4291 0.0000 2.7994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 0.10 0.00 -0.00 -0.00 -0.10 -0.07 2 6 -0.00 0.00 0.07 -0.00 0.00 0.00 0.00 0.01 -0.00 3 6 0.00 -0.00 -0.08 -0.10 -0.00 -0.00 -0.00 -0.10 0.07 4 1 0.02 -0.05 0.09 0.11 -0.25 -0.33 -0.06 0.01 -0.30 5 1 -0.00 -0.22 -0.23 0.19 -0.00 0.00 0.00 0.34 0.39 6 1 -0.02 -0.05 0.09 0.11 0.25 0.33 0.06 0.01 -0.30 7 6 0.00 -0.00 0.13 0.00 -0.00 0.00 0.00 0.10 -0.00 8 1 0.00 0.56 -0.22 -0.28 0.00 -0.00 0.00 0.15 -0.02 9 1 -0.00 -0.56 -0.22 0.28 -0.00 -0.00 0.00 0.15 0.02 10 1 -0.02 0.05 0.09 -0.11 0.25 -0.33 -0.06 0.01 0.30 11 1 0.02 0.05 0.09 -0.11 -0.25 0.33 0.06 0.01 0.30 12 1 0.00 0.22 -0.23 -0.19 0.00 0.00 0.00 0.34 -0.39 13 14 15 A' A" A" Frequencies -- 1107.6447 1296.3431 1410.4710 Red. masses -- 1.6901 2.6456 1.3448 Frc consts -- 1.2217 2.6195 1.5763 IR Inten -- 0.0374 3.5357 9.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 -0.00 -0.02 -0.08 0.00 0.06 -0.10 2 6 0.18 -0.00 -0.00 -0.00 0.00 0.34 -0.00 -0.00 0.06 3 6 -0.12 0.00 -0.00 0.00 0.02 -0.08 -0.00 -0.06 -0.10 4 1 0.13 -0.29 -0.32 0.10 -0.13 -0.06 -0.16 0.15 0.36 5 1 0.26 -0.00 0.00 0.00 -0.30 -0.31 0.00 0.30 0.18 6 1 0.13 0.29 0.32 -0.10 -0.13 -0.06 0.16 0.15 0.36 7 6 -0.03 0.00 -0.00 0.00 -0.00 -0.13 -0.00 0.00 -0.02 8 1 -0.00 0.00 -0.00 -0.00 -0.40 0.14 -0.00 -0.06 0.02 9 1 -0.00 0.00 0.00 0.00 0.40 0.14 0.00 0.06 0.02 10 1 0.13 -0.29 0.32 -0.10 0.13 -0.06 0.16 -0.15 0.36 11 1 0.13 0.29 -0.32 0.10 0.13 -0.06 -0.16 -0.15 0.36 12 1 0.26 -0.00 -0.00 -0.00 0.30 -0.31 -0.00 -0.30 0.18 16 17 18 A' A' A" Frequencies -- 1415.5453 1444.6540 1471.4031 Red. masses -- 1.1923 1.2074 1.0463 Frc consts -- 1.4077 1.4847 1.3347 IR Inten -- 0.2830 1.8725 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.08 0.00 0.05 -0.02 0.04 -0.00 0.00 2 6 -0.00 -0.04 -0.00 -0.00 -0.11 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.04 -0.08 0.00 0.05 0.02 -0.04 0.00 0.00 4 1 -0.14 0.13 0.34 0.19 -0.22 -0.01 0.04 -0.11 0.33 5 1 0.00 0.30 0.19 -0.00 -0.01 -0.02 0.51 -0.00 0.00 6 1 0.14 0.13 0.34 -0.19 -0.22 -0.01 0.04 0.11 -0.33 7 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.21 -0.12 0.00 0.49 -0.28 -0.00 0.00 -0.00 9 1 0.00 0.21 0.12 0.00 0.49 0.28 0.00 -0.00 -0.00 10 1 -0.14 0.13 -0.34 0.19 -0.22 0.01 -0.04 0.11 0.33 11 1 0.14 0.13 -0.34 -0.19 -0.22 0.01 -0.04 -0.11 -0.33 12 1 0.00 0.30 -0.19 -0.00 -0.01 0.02 -0.51 0.00 0.00 19 20 21 A" A' A' Frequencies -- 1484.2047 1489.3807 1503.4288 Red. masses -- 1.0435 1.0422 1.0706 Frc consts -- 1.3544 1.3621 1.4258 IR Inten -- 4.4043 17.9111 15.2242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.03 -0.03 0.00 -0.00 -0.00 -0.01 -0.03 2 6 0.00 0.00 0.01 -0.03 -0.00 -0.00 -0.00 -0.03 -0.00 3 6 0.00 -0.03 0.03 -0.03 0.00 0.00 -0.00 -0.01 0.03 4 1 -0.26 0.35 -0.11 0.03 -0.10 0.34 -0.21 0.29 -0.12 5 1 -0.00 -0.26 -0.16 0.50 -0.00 0.00 -0.00 -0.27 -0.17 6 1 0.26 0.35 -0.11 0.03 0.10 -0.34 0.21 0.29 -0.12 7 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.05 0.00 8 1 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.27 -0.19 9 1 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.27 0.19 10 1 0.26 -0.35 -0.11 0.03 -0.10 -0.34 -0.21 0.29 0.12 11 1 -0.26 -0.35 -0.11 0.03 0.10 0.34 0.21 0.29 0.12 12 1 0.00 0.26 -0.16 0.50 -0.00 -0.00 -0.00 -0.27 0.17 22 23 24 A' A" A' Frequencies -- 1709.6325 3006.4322 3011.9118 Red. masses -- 4.7705 1.0379 1.0383 Frc consts -- 8.2152 5.5275 5.5495 IR Inten -- 23.2588 19.3750 41.5415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.02 0.00 0.03 -0.02 -0.00 -0.03 0.02 2 6 0.00 0.45 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.04 -0.02 -0.00 -0.03 -0.02 -0.00 -0.03 -0.02 4 1 0.09 -0.15 -0.08 0.38 0.27 0.01 0.38 0.27 0.02 5 1 -0.00 0.16 0.12 -0.00 -0.16 0.21 -0.00 -0.16 0.21 6 1 -0.09 -0.15 -0.08 -0.38 0.27 0.01 -0.38 0.27 0.02 7 6 -0.00 -0.37 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 0.21 -0.41 -0.00 -0.00 0.00 0.00 0.01 0.02 9 1 0.00 0.21 0.41 0.00 0.00 0.00 0.00 0.01 -0.02 10 1 0.09 -0.15 0.08 -0.38 -0.27 0.01 0.38 0.27 -0.02 11 1 -0.09 -0.15 0.08 0.38 -0.27 0.01 -0.38 0.27 -0.02 12 1 -0.00 0.16 -0.12 0.00 0.16 0.21 -0.00 -0.16 -0.21 25 26 27 A" A' A" Frequencies -- 3047.1863 3049.7814 3099.1284 Red. masses -- 1.0993 1.0987 1.0990 Frc consts -- 6.0138 6.0210 6.2193 IR Inten -- 0.0000 40.9838 27.1680 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.00 -0.06 0.00 -0.00 -0.00 -0.05 -0.04 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.05 -0.04 4 1 0.39 0.30 0.02 0.39 0.30 0.02 -0.15 -0.10 -0.01 5 1 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.39 0.53 6 1 0.39 -0.30 -0.02 0.39 -0.30 -0.02 0.15 -0.10 -0.01 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 10 1 -0.39 -0.30 0.02 0.39 0.30 -0.02 0.15 0.10 -0.01 11 1 -0.39 0.30 -0.02 0.39 -0.30 0.02 -0.15 0.10 -0.01 12 1 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.39 0.53 28 29 30 A' A' A" Frequencies -- 3100.7677 3127.2301 3205.3178 Red. masses -- 1.0989 1.0592 1.1159 Frc consts -- 6.2252 6.1030 6.7550 IR Inten -- 18.6054 9.0562 18.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 3 6 0.00 0.05 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.15 -0.10 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.39 0.53 0.00 0.03 -0.04 -0.00 -0.01 0.02 6 1 0.15 -0.10 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 -0.01 -0.00 -0.00 -0.07 0.00 -0.00 -0.00 -0.10 8 1 0.00 0.02 0.05 0.00 0.36 0.61 0.00 0.37 0.60 9 1 0.00 0.02 -0.05 0.00 0.36 -0.61 -0.00 -0.37 0.60 10 1 -0.15 -0.10 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.15 -0.10 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.39 -0.53 0.00 0.03 0.04 0.00 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 196.602177 215.071129 389.484640 X 0.000000 0.000988 1.000000 Y -0.000000 1.000000 -0.000988 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.44055 0.40272 0.22238 Rotational constants (GHZ): 9.17966 8.39137 4.63366 Zero-point vibrational energy 281836.8 (Joules/Mol) 67.36061 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.94 303.40 549.76 634.04 634.28 (Kelvin) 1012.47 1168.55 1323.49 1382.29 1422.89 1471.14 1561.92 1593.65 1865.15 2029.35 2036.65 2078.53 2117.02 2135.44 2142.89 2163.10 2459.78 4325.59 4333.47 4384.22 4387.96 4458.95 4461.31 4499.39 4611.74 Zero-point correction= 0.107346 (Hartree/Particle) Thermal correction to Energy= 0.112657 Thermal correction to Enthalpy= 0.113601 Thermal correction to Gibbs Free Energy= 0.080045 Sum of electronic and zero-point Energies= -157.171824 Sum of electronic and thermal Energies= -157.166513 Sum of electronic and thermal Enthalpies= -157.165569 Sum of electronic and thermal Free Energies= -157.199126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.693 18.386 70.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 24.314 Vibrational 68.916 12.424 8.319 Vibration 1 0.626 1.878 2.425 Vibration 2 0.643 1.824 2.036 Vibration 3 0.752 1.508 1.031 Vibration 4 0.801 1.381 0.824 Vibration 5 0.801 1.381 0.824 Q Log10(Q) Ln(Q) Total Bot 0.152071D-36 -36.817955 -84.776474 Total V=0 0.361177D+13 12.557720 28.915219 Vib (Bot) 0.200634D-48 -48.697595 -112.130356 Vib (Bot) 1 0.117858D+01 0.071360 0.164313 Vib (Bot) 2 0.941543D+00 -0.026160 -0.060235 Vib (Bot) 3 0.472489D+00 -0.325608 -0.749741 Vib (Bot) 4 0.392073D+00 -0.406633 -0.936307 Vib (Bot) 5 0.391868D+00 -0.406860 -0.936829 Vib (V=0) 0.476519D+01 0.678081 1.561338 Vib (V=0) 1 0.178026D+01 0.250483 0.576758 Vib (V=0) 2 0.156607D+01 0.194811 0.448569 Vib (V=0) 3 0.118793D+01 0.074790 0.172211 Vib (V=0) 4 0.113539D+01 0.055145 0.126977 Vib (V=0) 5 0.113526D+01 0.055097 0.126866 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.459384D+05 4.662176 10.735057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005021 0.000082585 -0.000038835 2 6 0.000015242 -0.000201007 -0.000008800 3 6 0.000031122 0.000082585 0.000023766 4 1 0.000013462 -0.000004849 0.000007552 5 1 0.000010434 0.000005937 0.000006588 6 1 -0.000018732 -0.000001789 -0.000011249 7 6 -0.000047152 -0.000001288 0.000027223 8 1 0.000000508 0.000019264 0.000000225 9 1 0.000000059 0.000019264 -0.000000552 10 1 0.000000191 -0.000004849 -0.000015435 11 1 0.000000376 -0.000001789 0.000021847 12 1 -0.000000488 0.000005937 -0.000012330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201007 RMS 0.000041830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050141 RMS 0.000021265 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 --- 0.00201 0.00282 0.01641 0.03039 0.03688 Eigenvalues --- 0.05612 0.05663 0.05779 0.05918 0.10555 Eigenvalues --- 0.11985 0.12294 0.12600 0.13763 0.14129 Eigenvalues --- 0.14255 0.14441 0.18409 0.20767 0.31043 Eigenvalues --- 0.31168 0.32359 0.32453 0.33332 0.33353 Eigenvalues --- 0.34164 0.34345 0.35529 0.35657 0.61343 Angle between quadratic step and forces= 52.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041804 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84391 0.00005 0.00000 0.00016 0.00016 2.84408 R2 2.06983 0.00000 0.00000 -0.00002 -0.00002 2.06981 R3 2.06982 -0.00001 0.00000 -0.00000 -0.00000 2.06981 R4 2.06091 0.00001 0.00000 0.00001 0.00001 2.06092 R5 2.84391 0.00005 0.00000 0.00016 0.00016 2.84408 R6 2.51592 0.00005 0.00000 0.00006 0.00006 2.51598 R7 2.06983 0.00000 0.00000 -0.00002 -0.00002 2.06981 R8 2.06091 0.00001 0.00000 0.00001 0.00001 2.06092 R9 2.06982 -0.00001 0.00000 -0.00000 -0.00000 2.06981 R10 2.04867 -0.00000 0.00000 -0.00001 -0.00001 2.04866 R11 2.04867 -0.00000 0.00000 -0.00001 -0.00001 2.04866 A1 1.93455 0.00003 0.00000 0.00005 0.00005 1.93460 A2 1.93480 -0.00004 0.00000 -0.00020 -0.00020 1.93460 A3 1.95182 0.00002 0.00000 0.00014 0.00014 1.95196 A4 1.85954 0.00000 0.00000 0.00000 0.00000 1.85954 A5 1.88996 -0.00002 0.00000 -0.00000 -0.00000 1.88995 A6 1.88995 0.00001 0.00000 0.00001 0.00001 1.88995 A7 2.01923 -0.00003 0.00000 -0.00017 -0.00017 2.01906 A8 2.13198 0.00001 0.00000 0.00009 0.00009 2.13206 A9 2.13198 0.00001 0.00000 0.00009 0.00009 2.13206 A10 1.93455 0.00003 0.00000 0.00005 0.00005 1.93460 A11 1.95182 0.00002 0.00000 0.00014 0.00014 1.95196 A12 1.93480 -0.00004 0.00000 -0.00020 -0.00020 1.93460 A13 1.88996 -0.00002 0.00000 -0.00000 -0.00000 1.88995 A14 1.85954 0.00000 0.00000 0.00000 0.00000 1.85954 A15 1.88995 0.00001 0.00000 0.00001 0.00001 1.88995 A16 2.12170 -0.00000 0.00000 -0.00003 -0.00003 2.12167 A17 2.12170 -0.00000 0.00000 -0.00003 -0.00003 2.12167 A18 2.03979 0.00000 0.00000 0.00005 0.00005 2.03984 D1 -1.03178 0.00003 0.00000 0.00118 0.00118 -1.03061 D2 2.11163 -0.00001 0.00000 -0.00064 -0.00064 2.11099 D3 1.02954 0.00002 0.00000 0.00108 0.00108 1.03062 D4 -2.11024 -0.00002 0.00000 -0.00074 -0.00074 -2.11098 D5 3.14055 0.00001 0.00000 0.00105 0.00105 -3.14159 D6 0.00078 -0.00002 0.00000 -0.00077 -0.00077 0.00001 D7 1.03178 -0.00003 0.00000 -0.00118 -0.00118 1.03061 D8 -3.14055 -0.00001 0.00000 -0.00105 -0.00105 3.14159 D9 -1.02954 -0.00002 0.00000 -0.00108 -0.00108 -1.03062 D10 -2.11163 0.00001 0.00000 0.00064 0.00064 -2.11099 D11 -0.00078 0.00002 0.00000 0.00077 0.00077 -0.00001 D12 2.11024 0.00002 0.00000 0.00074 0.00074 2.11098 D13 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00000 D14 3.14036 0.00003 0.00000 0.00123 0.00123 3.14159 D15 -3.14036 -0.00003 0.00000 -0.00123 -0.00123 -3.14159 D16 0.00070 -0.00000 0.00000 -0.00070 -0.00070 -0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001715 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.660637D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5049 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.3314 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0906 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0953 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.8416 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.8561 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.8313 -DE/DX = 0.0 ! ! A4 A(10,1,11) 106.5438 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.2865 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.2859 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6933 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.1533 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.1533 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8416 -DE/DX = 0.0 ! ! A11 A(2,3,5) 111.8313 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.8561 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.2865 -DE/DX = 0.0 ! ! A14 A(4,3,6) 106.5438 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.2859 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.5644 -DE/DX = 0.0 ! ! A17 A(2,7,9) 121.5644 -DE/DX = 0.0 ! ! A18 A(8,7,9) 116.8711 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -59.1168 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) 120.9875 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 58.988 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) -120.9076 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -180.0598 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) 0.0446 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 59.1168 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0598 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -58.988 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -120.9875 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) -0.0446 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 120.9076 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -0.0403 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) 179.9293 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -179.9293 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) 0.0403 -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 0.226807D+00 0.576487D+00 0.192295D+01 x 0.194789D+00 0.495105D+00 0.165149D+01 y 0.291753D-01 0.741563D-01 0.247359D+00 z -0.112462D+00 -0.285849D+00 -0.953489D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.511817D+02 0.758434D+01 0.843872D+01 aniso 0.199750D+02 0.295999D+01 0.329343D+01 xx 0.595946D+02 0.883101D+01 0.982582D+01 yx 0.260457D+01 0.385957D+00 0.429435D+00 yy 0.403428D+02 0.597819D+01 0.665163D+01 zx -0.518492D+01 -0.768326D+00 -0.854878D+00 zy -0.150375D+01 -0.222832D+00 -0.247934D+00 zz 0.536076D+02 0.794382D+01 0.883869D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.10142526 -0.15325351 0.00849891 6 2.50268285 -0.32971965 -1.50499125 6 4.90351532 -0.51187837 0.00849891 1 4.87450040 -2.17679445 1.23789964 1 6.56618916 -0.63175556 -1.20331175 1 5.12007599 1.13194715 1.24748189 6 2.50332509 -0.32111997 -4.02089567 1 0.76291168 -0.18699326 -5.09327648 1 4.24435504 -0.44699091 -5.09327648 1 -0.11717762 -1.80401096 1.23789964 1 0.13143011 1.50450419 1.24748189 1 -1.56061093 -0.02483805 -1.20331175 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.226807D+00 0.576487D+00 0.192295D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.226807D+00 0.576487D+00 0.192295D+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 0.511817D+02 0.758434D+01 0.843872D+01 aniso 0.199750D+02 0.295999D+01 0.329343D+01 xx 0.505549D+02 0.749146D+01 0.833537D+01 yx -0.792461D+00 -0.117431D+00 -0.130659D+00 yy 0.400028D+02 0.592780D+01 0.659557D+01 zx -0.522932D-02 -0.774905D-03 -0.862199D-03 zy -0.700220D-01 -0.103762D-01 -0.115451D-01 zz 0.629873D+02 0.933376D+01 0.103852D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\17-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C4H8 2-methylpropene\\0,1\C,0.0250797594,0.0768157526,0.054 297126\C,-0.0255349138,-0.0277063112,1.5547425894\C,1.299196311,0.0768 157526,2.2611317282\H,1.7850745265,1.0329255064,2.0386941413\H,1.18977 78583,-0.0079195598,3.3429005795\H,1.9846169113,-0.7075621082,1.922559 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9,-0.00002185,0.00000049,-0.00000594,0.00001233\\\@ The archive entry for this job was punched. The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 5 minutes 30.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 21:38:28 2026.